reactant_set_id int64 7.11k 51.6M | pmid int64 42.8k 39.4M | protein stringlengths 4 182 | ligand dict | affinity_data dict | DESCRIPTION stringlengths 29 1.83k | search_path listlengths 0 7 | supplementary_source listlengths 0 2 | references_previous stringlengths 4 3.72k | original_paragraph stringlengths 2 88.8k | structured_description stringlengths 529 2.87k ⌀ | assay_type stringclasses 4
values | source_filename stringlengths 10 13 | source_record_key stringlengths 4 8 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
51,054,282 | 23,394,791 | Carbonic anhydrase 12 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F"
} | {
"type": "Kd",
"value": 94,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Figure 3a data labels": "N 0.80, K 9.59E8, ΔH -1.63E4", "Figure 3b data labels": "N 0.85, K 1.36E7, ΔH -1.06E4", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were perf... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054282 |
51,054,283 | 23,394,791 | Carbonic anhydrase 12 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)cc(F)c1F"
} | {
"type": "Kd",
"value": 588,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Figure 3a data labels": "N 0.80, K 9.59E8, ΔH -1.63E4", "Figure 3b data labels": "N 0.85, K 1.36E7, ΔH -1.06E4", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were perf... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054283 |
51,054,275 | 23,394,791 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1ccc(SCCO)cc1"
} | {
"type": "Kd",
"value": 1000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054275 |
51,054,276 | 23,394,791 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 74,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054276 |
51,054,277 | 23,394,791 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F"
} | {
"type": "Kd",
"value": 18,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054277 |
51,054,278 | 23,394,791 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)cc(F)c1F"
} | {
"type": "Kd",
"value": 66,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054278 |
51,054,289 | 23,394,791 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1ccc(SCCO)cc1"
} | {
"type": "Kd",
"value": 330,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054289 |
51,054,290 | 23,394,791 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)cc(F)c1F"
} | {
"type": "Kd",
"value": 42,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054290 |
51,054,284 | 23,394,791 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1ccc(SCCO)cc1"
} | {
"type": "Kd",
"value": 510,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054284 |
51,054,285 | 23,394,791 | Carbonic anhydrase 7 | {
"smiles": "Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 88,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054285 |
51,054,286 | 23,394,791 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 37,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054286 |
51,054,287 | 23,394,791 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F"
} | {
"type": "Kd",
"value": 59,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054287 |
51,054,288 | 23,394,791 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)cc(F)c1F"
} | {
"type": "Kd",
"value": 121,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 caption": "Figure 3. ITC data of 3d binding to CA I (a) and CA XIII (b) at 37 °C.", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc., Northampton, USA) with 5–20 uM protein solution in the c... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 23394791.json | 51054288 |
51,047,812 | 23,419,007 | Mitogen-activated protein kinase 1 | {
"smiles": "Nc1n[nH]c2nnc(cc12)-c1c(nn2ccccc12)-c1ccccc1"
} | {
"type": "Kd",
"value": 850,
"relation": "=",
"unit": "nM"
} | Binding affinity to ERK2 (unknown origin) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 23419007.json | 51047812 |
51,047,814 | 23,419,007 | Steroid Delta-isomerase | {
"smiles": "Cc1nnc2ccc(nn12)N1CCCC1"
} | {
"type": "Kd",
"value": 22000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry | [
"main"
] | [] | (9) Ladbury, J. E.; Klebe, G.; Freire, E. Adding calorimetric data to decision making in lead discovery: a hot tip. Nat. Rev. Drug Discovery 2010, 9, 23−27. | {"Experimental Section - ITC": "ITC. Detailed calorimetric analysis was conducted in a iTC200 instrument (GE Healthcare) at 25 °C. KSI at 450 uM was titrated with fragments (5−10 mM) in PBS buffer supplemented with 5% DMSO. Data analysis was performed with the program ORIGIN7. Enthalpic efficiency EE was calculated as ... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 5% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_... | itc | 23419007.json | 51047814 |
51,047,815 | 23,419,007 | Steroid Delta-isomerase | {
"smiles": "Cn1cc(C(N)=O)c2ccccc12"
} | {
"type": "Kd",
"value": 63000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry | [
"main"
] | [] | (9) Ladbury, J. E.; Klebe, G.; Freire, E. Adding calorimetric data to decision making in lead discovery: a hot tip. Nat. Rev. Drug Discovery 2010, 9, 23−27. | {"Experimental Section - ITC": "ITC. Detailed calorimetric analysis was conducted in a iTC200 instrument (GE Healthcare) at 25 °C. KSI at 450 uM was titrated with fragments (5−10 mM) in PBS buffer supplemented with 5% DMSO. Data analysis was performed with the program ORIGIN7. Enthalpic efficiency EE was calculated as ... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 5% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_... | itc | 23419007.json | 51047815 |
51,047,816 | 23,419,007 | Steroid Delta-isomerase | {
"smiles": "CN1CC[C@]2(C)[C@H]1N(C)c1ccc(O)cc21"
} | {
"type": "Kd",
"value": 180000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry | [
"main"
] | [] | (9) Ladbury, J. E.; Klebe, G.; Freire, E. Adding calorimetric data to decision making in lead discovery: a hot tip. Nat. Rev. Drug Discovery 2010, 9, 23−27. | {"Experimental Section - ITC": "ITC. Detailed calorimetric analysis was conducted in a iTC200 instrument (GE Healthcare) at 25 °C. KSI at 450 uM was titrated with fragments (5−10 mM) in PBS buffer supplemented with 5% DMSO. Data analysis was performed with the program ORIGIN7. Enthalpic efficiency EE was calculated as ... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 5% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_... | itc | 23419007.json | 51047816 |
51,047,817 | 23,419,007 | Steroid Delta-isomerase | {
"smiles": "NC(=O)Nc1cccc(c1)C(F)(F)F"
} | {
"type": "Kd",
"value": 46000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry | [
"main"
] | [] | (9) Ladbury, J. E.; Klebe, G.; Freire, E. Adding calorimetric data to decision making in lead discovery: a hot tip. Nat. Rev. Drug Discovery 2010, 9, 23−27. | {"Experimental Section - ITC": "ITC. Detailed calorimetric analysis was conducted in a iTC200 instrument (GE Healthcare) at 25 °C. KSI at 450 uM was titrated with fragments (5−10 mM) in PBS buffer supplemented with 5% DMSO. Data analysis was performed with the program ORIGIN7. Enthalpic efficiency EE was calculated as ... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 5% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_... | itc | 23419007.json | 51047817 |
51,047,818 | 23,419,007 | Steroid Delta-isomerase | {
"smiles": "NC(=O)\\C=C\\c1cccc(c1)C(F)(F)F"
} | {
"type": "Kd",
"value": 50000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry | [
"main"
] | [] | (9) Ladbury, J. E.; Klebe, G.; Freire, E. Adding calorimetric data to decision making in lead discovery: a hot tip. Nat. Rev. Drug Discovery 2010, 9, 23−27. | {"Experimental Section - ITC": "ITC. Detailed calorimetric analysis was conducted in a iTC200 instrument (GE Healthcare) at 25 °C. KSI at 450 uM was titrated with fragments (5−10 mM) in PBS buffer supplemented with 5% DMSO. Data analysis was performed with the program ORIGIN7. Enthalpic efficiency EE was calculated as ... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 5% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_... | itc | 23419007.json | 51047818 |
51,047,819 | 23,419,007 | Steroid Delta-isomerase | {
"smiles": "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C"
} | {
"type": "Kd",
"value": 16000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry | [
"main"
] | [] | (9) Ladbury, J. E.; Klebe, G.; Freire, E. Adding calorimetric data to decision making in lead discovery: a hot tip. Nat. Rev. Drug Discovery 2010, 9, 23−27. | {"Experimental Section - ITC": "ITC. Detailed calorimetric analysis was conducted in a iTC200 instrument (GE Healthcare) at 25 °C. KSI at 450 uM was titrated with fragments (5−10 mM) in PBS buffer supplemented with 5% DMSO. Data analysis was performed with the program ORIGIN7. Enthalpic efficiency EE was calculated as ... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 5% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_... | itc | 23419007.json | 51047819 |
51,191,861 | 23,473,072 | Endolysin | {
"smiles": "CCc1ccccc1"
} | {
"type": "Kd",
"value": 68000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | Ellis, K. J.; Morrison, J. F., Buffers of Constant Ionic-Strength for Studying pH-Dependent Processes. Method Enzymol 1982, 87, 405-426. | {"ITC Methodology": "ITC was performed using a MicroCal VP-ITC (GE Healthcare) at pH 5.0 using a 33 mM succinate, 44 mM imidazole, 44 mM Tris constant ionic strength buffer at 25 °C 62. Ligands were dissolved in the same buffer as the protein had been equilibrated in. All solutions were degassed immediately before use.... | {"assay_conditions": {"buffer_composition": "33 mM succinate, 44 mM imidazole, 44 mM Tris", "control_method": "initial set of injections of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 5.0, "... | itc | 23473072.json | 51191861 |
51,191,862 | 23,473,072 | Endolysin | {
"smiles": "Cc1ccccc1"
} | {
"type": "Kd",
"value": 102000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | Ellis, K. J.; Morrison, J. F., Buffers of Constant Ionic-Strength for Studying pH-Dependent Processes. Method Enzymol 1982, 87, 405-426. | {"ITC Methodology": "ITC was performed using a MicroCal VP-ITC (GE Healthcare) at pH 5.0 using a 33 mM succinate, 44 mM imidazole, 44 mM Tris constant ionic strength buffer at 25 °C 62. Ligands were dissolved in the same buffer as the protein had been equilibrated in. All solutions were degassed immediately before use.... | {"assay_conditions": {"buffer_composition": "33 mM succinate, 44 mM imidazole, 44 mM Tris", "control_method": "initial set of injections of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 5.0, "... | itc | 23473072.json | 51191862 |
51,191,867 | 23,473,072 | Endolysin | {
"smiles": "Cc1ccc(C)cc1"
} | {
"type": "Kd",
"value": 422000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | Ellis, K. J.; Morrison, J. F., Buffers of Constant Ionic-Strength for Studying pH-Dependent Processes. Method Enzymol 1982, 87, 405-426. | {"ITC Methodology": "ITC was performed using a MicroCal VP-ITC (GE Healthcare) at pH 5.0 using a 33 mM succinate, 44 mM imidazole, 44 mM Tris constant ionic strength buffer at 25 °C 62. Ligands were dissolved in the same buffer as the protein had been equilibrated in. All solutions were degassed immediately before use.... | {"assay_conditions": {"buffer_composition": "33 mM succinate, 44 mM imidazole, 44 mM Tris", "control_method": "initial set of injections of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 5.0, "... | itc | 23473072.json | 51191867 |
51,191,874 | 23,473,072 | Endolysin | {
"smiles": "c1ccccc1"
} | {
"type": "Kd",
"value": 175000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | Ellis, K. J.; Morrison, J. F., Buffers of Constant Ionic-Strength for Studying pH-Dependent Processes. Method Enzymol 1982, 87, 405-426. | {"ITC Methodology": "ITC was performed using a MicroCal VP-ITC (GE Healthcare) at pH 5.0 using a 33 mM succinate, 44 mM imidazole, 44 mM Tris constant ionic strength buffer at 25 °C 62. Ligands were dissolved in the same buffer as the protein had been equilibrated in. All solutions were degassed immediately before use.... | {"assay_conditions": {"buffer_composition": "33 mM succinate, 44 mM imidazole, 44 mM Tris", "control_method": "initial set of injections of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 5.0, "... | itc | 23473072.json | 51191874 |
51,191,857 | 23,473,072 | Endolysin | {
"smiles": "CCc1ccccc1"
} | {
"type": "Kd",
"value": 44000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102E double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 23473072.json | 51191857 |
51,191,858 | 23,473,072 | Endolysin | {
"smiles": "Cc1ccccc1"
} | {
"type": "Kd",
"value": 71000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102E double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 23473072.json | 51191858 |
51,191,859 | 23,473,072 | Endolysin | {
"smiles": "Oc1ccccc1"
} | {
"type": "Kd",
"value": 109000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102E double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 23473072.json | 51191859 |
51,191,865 | 23,473,072 | Endolysin | {
"smiles": "Cc1ccc(C)cc1"
} | {
"type": "Kd",
"value": 151000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102E double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 23473072.json | 51191865 |
51,191,869 | 23,473,072 | Endolysin | {
"smiles": "c1ccccc1"
} | {
"type": "Kd",
"value": 27000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102E double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 23473072.json | 51191869 |
51,191,863 | 23,473,072 | Endolysin | {
"smiles": "c1ccccc1"
} | {
"type": "Kd",
"value": 480000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102H double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | 62. Ellis, K. J.; Morrison, J. F., Buffers of Constant Ionic-Strength for Studying pH-Dependent Processes. Method Enzymol 1982, 87, 405-426. | {"Experimental Methods - ITC": "ITC was performed using a MicroCal VP-ITC (GE Healthcare) at pH 5.0 using a 33 mM succinate, 44 mM imidazole, 44 mM Tris constant ionic strength buffer at 25 °C 62. Ligands were dissolved in the same buffer as the protein had been equilibrated in. All solutions were degassed immediately ... | {"assay_conditions": {"buffer_composition": "33 mM succinate, 44 mM imidazole, 44 mM Tris", "control_method": "initial set of injections of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 5.0, "... | itc | 23473072.json | 51191863 |
51,191,864 | 23,473,072 | Endolysin | {
"smiles": "Brc1c[nH]cn1"
} | {
"type": "Kd",
"value": 317000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102H double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | 62. Ellis, K. J.; Morrison, J. F., Buffers of Constant Ionic-Strength for Studying pH-Dependent Processes. Method Enzymol 1982, 87, 405-426. | {"Experimental Methods - ITC": "ITC was performed using a MicroCal VP-ITC (GE Healthcare) at pH 5.0 using a 33 mM succinate, 44 mM imidazole, 44 mM Tris constant ionic strength buffer at 25 °C 62. Ligands were dissolved in the same buffer as the protein had been equilibrated in. All solutions were degassed immediately ... | {"assay_conditions": {"buffer_composition": "33 mM succinate, 44 mM imidazole, 44 mM Tris", "control_method": "initial set of injections of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 5.0, "... | itc | 23473072.json | 51191864 |
51,191,866 | 23,473,072 | Endolysin | {
"smiles": "Oc1ccccc1"
} | {
"type": "Kd",
"value": 103000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102H double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | 62. Ellis, K. J.; Morrison, J. F., Buffers of Constant Ionic-Strength for Studying pH-Dependent Processes. Method Enzymol 1982, 87, 405-426. | {"Experimental Methods - ITC": "ITC was performed using a MicroCal VP-ITC (GE Healthcare) at pH 5.0 using a 33 mM succinate, 44 mM imidazole, 44 mM Tris constant ionic strength buffer at 25 °C 62. Ligands were dissolved in the same buffer as the protein had been equilibrated in. All solutions were degassed immediately ... | {"assay_conditions": {"buffer_composition": "33 mM succinate, 44 mM imidazole, 44 mM Tris", "control_method": "initial set of injections of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 5.0, "... | itc | 23473072.json | 51191866 |
51,191,871 | 23,473,072 | Endolysin | {
"smiles": "Oc1ccc(cc1)[N+]([O-])=O"
} | {
"type": "Kd",
"value": 3000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102H double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | 62. Ellis, K. J.; Morrison, J. F., Buffers of Constant Ionic-Strength for Studying pH-Dependent Processes. Method Enzymol 1982, 87, 405-426. | {"Experimental Methods - ITC": "ITC was performed using a MicroCal VP-ITC (GE Healthcare) at pH 5.0 using a 33 mM succinate, 44 mM imidazole, 44 mM Tris constant ionic strength buffer at 25 °C 62. Ligands were dissolved in the same buffer as the protein had been equilibrated in. All solutions were degassed immediately ... | {"assay_conditions": {"buffer_composition": "33 mM succinate, 44 mM imidazole, 44 mM Tris", "control_method": "initial set of injections of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 5.0, "... | itc | 23473072.json | 51191871 |
51,191,872 | 23,473,072 | Endolysin | {
"smiles": "Oc1ccccc1CC=C"
} | {
"type": "Kd",
"value": 72000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102H double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | 62. Ellis, K. J.; Morrison, J. F., Buffers of Constant Ionic-Strength for Studying pH-Dependent Processes. Method Enzymol 1982, 87, 405-426. | {"Experimental Methods - ITC": "ITC was performed using a MicroCal VP-ITC (GE Healthcare) at pH 5.0 using a 33 mM succinate, 44 mM imidazole, 44 mM Tris constant ionic strength buffer at 25 °C 62. Ligands were dissolved in the same buffer as the protein had been equilibrated in. All solutions were degassed immediately ... | {"assay_conditions": {"buffer_composition": "33 mM succinate, 44 mM imidazole, 44 mM Tris", "control_method": "initial set of injections of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 5.0, "... | itc | 23473072.json | 51191872 |
51,191,873 | 23,473,072 | Endolysin | {
"smiles": "Cc1ccccc1"
} | {
"type": "Kd",
"value": 905000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102H double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | 62. Ellis, K. J.; Morrison, J. F., Buffers of Constant Ionic-Strength for Studying pH-Dependent Processes. Method Enzymol 1982, 87, 405-426. | {"Experimental Methods - ITC": "ITC was performed using a MicroCal VP-ITC (GE Healthcare) at pH 5.0 using a 33 mM succinate, 44 mM imidazole, 44 mM Tris constant ionic strength buffer at 25 °C 62. Ligands were dissolved in the same buffer as the protein had been equilibrated in. All solutions were degassed immediately ... | {"assay_conditions": {"buffer_composition": "33 mM succinate, 44 mM imidazole, 44 mM Tris", "control_method": "initial set of injections of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 5.0, "... | itc | 23473072.json | 51191873 |
51,191,860 | 23,473,072 | Endolysin | {
"smiles": "Cc1ccccc1"
} | {
"type": "Kd",
"value": 156000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102Q double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 23473072.json | 51191860 |
51,191,868 | 23,473,072 | Endolysin | {
"smiles": "Oc1ccc(cc1)[N+]([O-])=O"
} | {
"type": "Kd",
"value": 123000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102Q double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 23473072.json | 51191868 |
51,191,870 | 23,473,072 | Endolysin | {
"smiles": "Oc1ccccc1"
} | {
"type": "Kd",
"value": 91000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102Q double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 23473072.json | 51191870 |
51,059,905 | 23,530,754 | Bromodomain-containing protein 4 | {
"smiles": "Cc1noc(C)c1-c1ccccc1"
} | {
"type": "Kd",
"value": 50,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His-tagged bromodomain BRD4(1) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 23530754.json | 51059905 |
226,235 | 23,659,711 | Induced myeloid leukemia cell differentiation protein Mcl-1 [172-327] | {
"smiles": "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1"
} | {
"type": "Kd",
"value": 1350000,
"relation": "=",
"unit": "nM"
} | ITC experiments were carried out using iTC200 (Microcal LLC, Northampton, MA, USA) with each of the compounds 1-6 and Mcl-1 protein. The heat of reaction was obtained by making 16 injections (2.4 µL each) of the ligand (final concentration in the syringe of 200 µM in 50 mM Tris, 150 mM NaCl, and 5% DMSO, pH ... | [
"main"
] | [] | none | {"Figure 1 Caption": "Figure 1: Typical set of isothermal titration calorimetry experiments. The experiments on panel (A-F) represent the titration of compounds 1-6 with Mcl-1, respectively. Experiments were performed in 20 mM Tris, 150 mM NaCl and 5% DMSO, pH 8.0 at 25 °C. Titrations consisted of 16×2.4 uL injections ... | {"assay_conditions": {"buffer_composition": "50 mM Tris, 150 mM NaCl, 5% DMSO", "control_method": "Titration of compound solution into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2.4", "total_count": "16"}, "pH": 8.0, "reference_cell_content": n... | itc | 23659711.json | 226235 |
226,236 | 23,659,711 | Induced myeloid leukemia cell differentiation protein Mcl-1 [172-327] | {
"smiles": "Oc1cc2C(=O)c3ccccc3C(=O)c2cc1O"
} | {
"type": "Kd",
"value": 1850,
"relation": "=",
"unit": "nM"
} | ITC experiments were carried out using iTC200 (Microcal LLC, Northampton, MA, USA) with each of the compounds 1-6 and Mcl-1 protein. The heat of reaction was obtained by making 16 injections (2.4 µL each) of the ligand (final concentration in the syringe of 200 µM in 50 mM Tris, 150 mM NaCl, and 5% DMSO, pH ... | [
"main"
] | [] | none | {"Figure 1 Caption": "Figure 1: Typical set of isothermal titration calorimetry experiments. The experiments on panel (A-F) represent the titration of compounds 1-6 with Mcl-1, respectively. Experiments were performed in 20 mM Tris, 150 mM NaCl and 5% DMSO, pH 8.0 at 25 °C. Titrations consisted of 16×2.4 uL injections ... | {"assay_conditions": {"buffer_composition": "50 mM Tris, 150 mM NaCl, 5% DMSO", "control_method": "Titration of compound solution into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2.4", "total_count": "16"}, "pH": 8.0, "reference_cell_content": n... | itc | 23659711.json | 226236 |
226,237 | 23,659,711 | Induced myeloid leukemia cell differentiation protein Mcl-1 [172-327] | {
"smiles": "Oc1cc2C(=O)c3ccc(Br)cc3C(=O)c2cc1O"
} | {
"type": "Kd",
"value": 1840,
"relation": "=",
"unit": "nM"
} | ITC experiments were carried out using iTC200 (Microcal LLC, Northampton, MA, USA) with each of the compounds 1-6 and Mcl-1 protein. The heat of reaction was obtained by making 16 injections (2.4 µL each) of the ligand (final concentration in the syringe of 200 µM in 50 mM Tris, 150 mM NaCl, and 5% DMSO, pH ... | [
"main"
] | [] | none | {"Figure 1 Caption": "Figure 1: Typical set of isothermal titration calorimetry experiments. The experiments on panel (A-F) represent the titration of compounds 1-6 with Mcl-1, respectively. Experiments were performed in 20 mM Tris, 150 mM NaCl and 5% DMSO, pH 8.0 at 25 °C. Titrations consisted of 16×2.4 uL injections ... | {"assay_conditions": {"buffer_composition": "50 mM Tris, 150 mM NaCl, 5% DMSO", "control_method": "Titration of compound solution into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2.4", "total_count": "16"}, "pH": 8.0, "reference_cell_content": n... | itc | 23659711.json | 226237 |
226,238 | 23,659,711 | Induced myeloid leukemia cell differentiation protein Mcl-1 [172-327] | {
"smiles": "Oc1cc2C(=O)c3ccc(Sc4ccccc4)cc3C(=O)c2cc1O"
} | {
"type": "Kd",
"value": 1470,
"relation": "=",
"unit": "nM"
} | ITC experiments were carried out using iTC200 (Microcal LLC, Northampton, MA, USA) with each of the compounds 1-6 and Mcl-1 protein. The heat of reaction was obtained by making 16 injections (2.4 µL each) of the ligand (final concentration in the syringe of 200 µM in 50 mM Tris, 150 mM NaCl, and 5% DMSO, pH ... | [
"main"
] | [] | none | {"Figure 1 Caption": "Figure 1: Typical set of isothermal titration calorimetry experiments. The experiments on panel (A-F) represent the titration of compounds 1-6 with Mcl-1, respectively. Experiments were performed in 20 mM Tris, 150 mM NaCl and 5% DMSO, pH 8.0 at 25 °C. Titrations consisted of 16×2.4 uL injections ... | {"assay_conditions": {"buffer_composition": "50 mM Tris, 150 mM NaCl, 5% DMSO", "control_method": "Titration of compound solution into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2.4", "total_count": "16"}, "pH": 8.0, "reference_cell_content": n... | itc | 23659711.json | 226238 |
226,239 | 23,659,711 | Induced myeloid leukemia cell differentiation protein Mcl-1 [172-327] | {
"smiles": "Cc1ccc(Sc2ccc3C(=O)c4cc(O)c(O)cc4C(=O)c3c2)cc1"
} | {
"type": "Kd",
"value": 950,
"relation": "=",
"unit": "nM"
} | ITC experiments were carried out using iTC200 (Microcal LLC, Northampton, MA, USA) with each of the compounds 1-6 and Mcl-1 protein. The heat of reaction was obtained by making 16 injections (2.4 µL each) of the ligand (final concentration in the syringe of 200 µM in 50 mM Tris, 150 mM NaCl, and 5% DMSO, pH ... | [
"main"
] | [] | none | {"Figure 1 Caption": "Figure 1: Typical set of isothermal titration calorimetry experiments. The experiments on panel (A-F) represent the titration of compounds 1-6 with Mcl-1, respectively. Experiments were performed in 20 mM Tris, 150 mM NaCl and 5% DMSO, pH 8.0 at 25 °C. Titrations consisted of 16×2.4 uL injections ... | {"assay_conditions": {"buffer_composition": "50 mM Tris, 150 mM NaCl, 5% DMSO", "control_method": "Titration of compound solution into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2.4", "total_count": "16"}, "pH": 8.0, "reference_cell_content": n... | itc | 23659711.json | 226239 |
226,240 | 23,659,711 | Induced myeloid leukemia cell differentiation protein Mcl-1 [172-327] | {
"smiles": "CC(C)c1ccc(Sc2ccc3C(=O)c4cc(O)c(O)cc4C(=O)c3c2)cc1"
} | {
"type": "Kd",
"value": 238,
"relation": "=",
"unit": "nM"
} | ITC experiments were carried out using iTC200 (Microcal LLC, Northampton, MA, USA) with each of the compounds 1-6 and Mcl-1 protein. The heat of reaction was obtained by making 16 injections (2.4 µL each) of the ligand (final concentration in the syringe of 200 µM in 50 mM Tris, 150 mM NaCl, and 5% DMSO, pH ... | [
"main"
] | [] | none | {"Figure 1 Caption": "Figure 1: Typical set of isothermal titration calorimetry experiments. The experiments on panel (A-F) represent the titration of compounds 1-6 with Mcl-1, respectively. Experiments were performed in 20 mM Tris, 150 mM NaCl and 5% DMSO, pH 8.0 at 25 °C. Titrations consisted of 16×2.4 uL injections ... | {"assay_conditions": {"buffer_composition": "50 mM Tris, 150 mM NaCl, 5% DMSO", "control_method": "Titration of compound solution into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2.4", "total_count": "16"}, "pH": 8.0, "reference_cell_content": n... | itc | 23659711.json | 226240 |
51,069,181 | 23,795,713 | FimH | {
"smiles": "CCCCCCCOC1OC(CO)C(O)C(O)C1O"
} | {
"type": "Kd",
"value": 7,
"relation": "=",
"unit": "nM"
} | Binding affinity to Escherichia coli FimH assessed as dissociation constant by ITC analysis | [] | [] | none | {} | null | itc | 23795713.json | 51069181 |
374,927 | 23,884,422 | Inositol-pentakisphosphate 2-kinase | {
"smiles": "O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O"
} | {
"type": "Kd",
"value": 600,
"relation": "=",
"unit": "nM"
} | Experiments were performed on a MicroCal iTC200 titration calorimeter (GE Healthcare). Wild-type IPK1 was purified and dialyzed into ITC buffer containing 50 mM HEPES (pH 7.5), 6 mM MgCl2, 150 mM NaCl, and 1 mM tris(2-carboxyethyl)phosphine (pH 7.0). After protein dialysis was complete, dialysis buffer was used to diss... | [] | [] | none | {} | null | itc | 23884422.json | 374927 |
374,928 | 23,884,422 | Inositol-pentakisphosphate 2-kinase | {
"smiles": "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O"
} | {
"type": "Kd",
"value": 26880,
"relation": "=",
"unit": "nM"
} | Experiments were performed on a MicroCal iTC200 titration calorimeter (GE Healthcare). Wild-type IPK1 was purified and dialyzed into ITC buffer containing 50 mM HEPES (pH 7.5), 6 mM MgCl2, 150 mM NaCl, and 1 mM tris(2-carboxyethyl)phosphine (pH 7.0). After protein dialysis was complete, dialysis buffer was used to diss... | [] | [] | none | {} | null | itc | 23884422.json | 374928 |
374,929 | 23,884,422 | Inositol-pentakisphosphate 2-kinase | {
"smiles": "O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O"
} | {
"type": "Kd",
"value": 8200,
"relation": "=",
"unit": "nM"
} | Experiments were performed on a MicroCal iTC200 titration calorimeter (GE Healthcare). Wild-type IPK1 was purified and dialyzed into ITC buffer containing 50 mM HEPES (pH 7.5), 6 mM MgCl2, 150 mM NaCl, and 1 mM tris(2-carboxyethyl)phosphine (pH 7.0). After protein dialysis was complete, dialysis buffer was used to diss... | [] | [] | none | {} | null | itc | 23884422.json | 374929 |
374,930 | 23,884,422 | Inositol-pentakisphosphate 2-kinase | {
"smiles": "O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O"
} | {
"type": "Kd",
"value": 7520,
"relation": "=",
"unit": "nM"
} | Experiments were performed on a MicroCal iTC200 titration calorimeter (GE Healthcare). Wild-type IPK1 was purified and dialyzed into ITC buffer containing 50 mM HEPES (pH 7.5), 6 mM MgCl2, 150 mM NaCl, and 1 mM tris(2-carboxyethyl)phosphine (pH 7.0). After protein dialysis was complete, dialysis buffer was used to diss... | [] | [] | none | {} | null | itc | 23884422.json | 374930 |
374,931 | 23,884,422 | Inositol-pentakisphosphate 2-kinase | {
"smiles": "O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O"
} | {
"type": "Kd",
"value": 18210,
"relation": "=",
"unit": "nM"
} | Experiments were performed on a MicroCal iTC200 titration calorimeter (GE Healthcare). Wild-type IPK1 was purified and dialyzed into ITC buffer containing 50 mM HEPES (pH 7.5), 6 mM MgCl2, 150 mM NaCl, and 1 mM tris(2-carboxyethyl)phosphine (pH 7.0). After protein dialysis was complete, dialysis buffer was used to diss... | [] | [] | none | {} | null | itc | 23884422.json | 374931 |
51,076,266 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "Cc1nnc(o1)-c1cccc(c1)C(F)(F)F"
} | {
"type": "Kd",
"value": 12900,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076266 |
51,076,267 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "Cc1cccc(c1)-c1nnc(N)o1"
} | {
"type": "Kd",
"value": 12400,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076267 |
51,076,269 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "Nc1cccc(Br)n1"
} | {
"type": "Kd",
"value": 10000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076269 |
51,076,270 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "FC(F)(F)c1cc(n[nH]1)-c1cccs1"
} | {
"type": "Kd",
"value": 8500,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076270 |
51,076,271 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "NC(=O)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 7600,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076271 |
51,076,276 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "FC(F)(F)c1cccc(c1)-c1nnco1"
} | {
"type": "Kd",
"value": 6500,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076276 |
51,076,278 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "Nc1nnc(s1)-c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 3700,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076278 |
51,076,279 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "CC(C)(C)c1cccc(c1)-c1nnc(N)o1"
} | {
"type": "Kd",
"value": 3100,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076279 |
51,076,280 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "NC(=O)c1ccc2ccccc2c1"
} | {
"type": "Kd",
"value": 1800,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076280 |
51,076,281 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "Nc1nnc(o1)-c1cccc(c1)C(F)(F)F"
} | {
"type": "Kd",
"value": 1300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076281 |
51,076,282 | 23,919,758 | Virulence factor transcriptional regulator MvfR | {
"smiles": "CC(C)(C)c1ccc(cc1)C(N)=O"
} | {
"type": "Kd",
"value": 900,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry | [
"main"
] | [] | (29)Klein, T.; Henn, C.; Jong, J. C. de; Zimmer, C.; Kirsch, B.; Maurer, C. K.; Pistorius, D.; Müller, R.; Steinbach, A.; Hartmann, R. W. Identification of Small-Molecule Antagonists of the Pseudomonas aeruginosa Transcriptional Regulator PqsR: Biophysically Guided Hit Discovery and Optimization. ACS Chem. Biol. 2012, ... | {"Figure 4 caption (Page 18)": "Figure 4. Competitive binding of 2 and 37 to PqsR (a) Raw ITC data (top) and integrated normalized data (bottom) for titrations of 43 uM PqsR with 500 uM 37 in the absence of 2 (■) and in the presence of 500 uM compound 2 (Δ). (b) NOESY spectrum of a mixture of 500 uM 2 and 400 uM 37 in ... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "data_analysis": {"bind... | itc | 23919758.json | 51076282 |
51,076,642 | 23,953,689 | Ribosyldihydronicotinamide dehydrogenase [quinone] | {
"smiles": "Oc1ccc(\\C=C\\c2cc(O)cc(O)c2)cc1"
} | {
"type": "Kd",
"value": 54,
"relation": "=",
"unit": "nM"
} | Binding affinity to human quinone reductase 2 by ITC analysis | [] | [] | none | {} | null | itc | 23953689.json | 51076642 |
51,083,051 | 23,984,975 | Acetylcholinesterase | {
"smiles": "CCN(CC)CCNS(=O)(=O)c1cccc(Cl)c1"
} | {
"type": "Kd",
"value": 44400,
"relation": "=",
"unit": "nM"
} | Binding affinity to mouse AChE by isothermal titration calorimetry | [
"main"
] | [] | (54) Origin SR4 7.0552; Origin lab corporation: One roundhouse plaza, Northampton, MA 01060, USA. | {"Experimental Section - Isothermal titration calorimetry": "Isothermal titration calorimetry. All buffers were degassed and sterile filtered prior to use. Compound- and mAChE concentrations were prepared in phosphate buffer 0.1 M, pH 7.4 as follows: 5 1.60 mM, mAChE 0.12 mM; 6, 2.50 mM, mAChE 0.17 mM; 12, 3.00 mM, mAC... | {"assay_conditions": {"buffer_composition": "0.1 M phosphate buffer", "control_method": "Reference run where compound was injected into pure buffer under the same conditions; heat peaks from reference experiment were subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "250", "subseq... | itc | 23984975.json | 51083051 |
51,083,052 | 23,984,975 | Acetylcholinesterase | {
"smiles": "CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F"
} | {
"type": "Kd",
"value": 14800,
"relation": "=",
"unit": "nM"
} | Binding affinity to mouse AChE by isothermal titration calorimetry | [
"main"
] | [] | (54) Origin SR4 7.0552; Origin lab corporation: One roundhouse plaza, Northampton, MA 01060, USA. | {"Experimental Section - Isothermal titration calorimetry": "Isothermal titration calorimetry. All buffers were degassed and sterile filtered prior to use. Compound- and mAChE concentrations were prepared in phosphate buffer 0.1 M, pH 7.4 as follows: 5 1.60 mM, mAChE 0.12 mM; 6, 2.50 mM, mAChE 0.17 mM; 12, 3.00 mM, mAC... | {"assay_conditions": {"buffer_composition": "0.1 M phosphate buffer", "control_method": "Reference run where compound was injected into pure buffer under the same conditions; heat peaks from reference experiment were subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "250", "subseq... | itc | 23984975.json | 51083052 |
51,083,053 | 23,984,975 | Acetylcholinesterase | {
"smiles": "CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C(F)(F)F"
} | {
"type": "Kd",
"value": 9200,
"relation": "=",
"unit": "nM"
} | Binding affinity to mouse AChE by isothermal titration calorimetry | [
"main"
] | [] | (54) Origin SR4 7.0552; Origin lab corporation: One roundhouse plaza, Northampton, MA 01060, USA. | {"Experimental Section - Isothermal titration calorimetry": "Isothermal titration calorimetry. All buffers were degassed and sterile filtered prior to use. Compound- and mAChE concentrations were prepared in phosphate buffer 0.1 M, pH 7.4 as follows: 5 1.60 mM, mAChE 0.12 mM; 6, 2.50 mM, mAChE 0.17 mM; 12, 3.00 mM, mAC... | {"assay_conditions": {"buffer_composition": "0.1 M phosphate buffer", "control_method": "Reference run where compound was injected into pure buffer under the same conditions; heat peaks from reference experiment were subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "250", "subseq... | itc | 23984975.json | 51083053 |
51,083,054 | 23,984,975 | Acetylcholinesterase | {
"smiles": "CCN(CC)CCNS(=O)(=O)Cc1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 11100,
"relation": "=",
"unit": "nM"
} | Binding affinity to mouse AChE by isothermal titration calorimetry | [
"main"
] | [] | (54) Origin SR4 7.0552; Origin lab corporation: One roundhouse plaza, Northampton, MA 01060, USA. | {"Experimental Section - Isothermal titration calorimetry": "Isothermal titration calorimetry. All buffers were degassed and sterile filtered prior to use. Compound- and mAChE concentrations were prepared in phosphate buffer 0.1 M, pH 7.4 as follows: 5 1.60 mM, mAChE 0.12 mM; 6, 2.50 mM, mAChE 0.17 mM; 12, 3.00 mM, mAC... | {"assay_conditions": {"buffer_composition": "0.1 M phosphate buffer", "control_method": "Reference run where compound was injected into pure buffer under the same conditions; heat peaks from reference experiment were subtracted", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "250", "subseq... | itc | 23984975.json | 51083054 |
375,021 | 24,003,232 | N-acetyltransferase domain-containing protein | {
"smiles": "Cc1cc(=O)oc2cc(OP([O-])([O-])=O)ccc12"
} | {
"type": "Kd",
"value": 165300,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (MicroCal). Preparations of purified protein were dialyzed against buffer containing 50 mM NaCl and 50mM Tris, pH 7.5, overnight at 4 °C. The concentration of PA4794 used ranged from 55 to 456 uM, and the fin... | [
"main"
] | [] | none | {"Figure 7 Caption": "FIGURE 7. Example ITC binding titrations and fitted isotherms. A, cefotaxime; B, cefuroxime.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (Micr... | {"assay_conditions": {"buffer_composition": "50 mM NaCl, 50 mM Tris", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "dat... | itc | 24003232.json | 375021 |
375,022 | 24,003,232 | N-acetyltransferase domain-containing protein | {
"smiles": "CO\\N=C(\\C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)c1csc(N)n1"
} | {
"type": "Kd",
"value": 3500,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (MicroCal). Preparations of purified protein were dialyzed against buffer containing 50 mM NaCl and 50mM Tris, pH 7.5, overnight at 4 °C. The concentration of PA4794 used ranged from 55 to 456 uM, and the fin... | [
"main"
] | [] | none | {"Figure 7 Caption": "FIGURE 7. Example ITC binding titrations and fitted isotherms. A, cefotaxime; B, cefuroxime.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (Micr... | {"assay_conditions": {"buffer_composition": "50 mM NaCl, 50 mM Tris", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "dat... | itc | 24003232.json | 375022 |
375,023 | 24,003,232 | N-acetyltransferase domain-containing protein | {
"smiles": "CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O"
} | {
"type": "Kd",
"value": 49300,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (MicroCal). Preparations of purified protein were dialyzed against buffer containing 50 mM NaCl and 50mM Tris, pH 7.5, overnight at 4 °C. The concentration of PA4794 used ranged from 55 to 456 uM, and the fin... | [
"main"
] | [] | none | {"Figure 7 Caption": "FIGURE 7. Example ITC binding titrations and fitted isotherms. A, cefotaxime; B, cefuroxime.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (Micr... | {"assay_conditions": {"buffer_composition": "50 mM NaCl, 50 mM Tris", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "dat... | itc | 24003232.json | 375023 |
375,024 | 24,003,232 | N-acetyltransferase domain-containing protein | {
"smiles": "CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(O)=O"
} | {
"type": "Kd",
"value": 16900,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (MicroCal). Preparations of purified protein were dialyzed against buffer containing 50 mM NaCl and 50mM Tris, pH 7.5, overnight at 4 °C. The concentration of PA4794 used ranged from 55 to 456 uM, and the fin... | [
"main"
] | [] | none | {"Figure 7 Caption": "FIGURE 7. Example ITC binding titrations and fitted isotherms. A, cefotaxime; B, cefuroxime.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (Micr... | {"assay_conditions": {"buffer_composition": "50 mM NaCl, 50 mM Tris", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "dat... | itc | 24003232.json | 375024 |
375,025 | 24,003,232 | N-acetyltransferase domain-containing protein | {
"smiles": "CO\\N=C(\\C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)c1ccco1"
} | {
"type": "Kd",
"value": 176700,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (MicroCal). Preparations of purified protein were dialyzed against buffer containing 50 mM NaCl and 50mM Tris, pH 7.5, overnight at 4 °C. The concentration of PA4794 used ranged from 55 to 456 uM, and the fin... | [
"main"
] | [] | none | {"Figure 7 Caption": "FIGURE 7. Example ITC binding titrations and fitted isotherms. A, cefotaxime; B, cefuroxime.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (Micr... | {"assay_conditions": {"buffer_composition": "50 mM NaCl, 50 mM Tris", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "dat... | itc | 24003232.json | 375025 |
375,026 | 24,003,232 | N-acetyltransferase domain-containing protein | {
"smiles": "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 3800,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (MicroCal). Preparations of purified protein were dialyzed against buffer containing 50 mM NaCl and 50mM Tris, pH 7.5, overnight at 4 °C. The concentration of PA4794 used ranged from 55 to 456 uM, and the fin... | [
"main"
] | [] | none | {"Figure 7 Caption": "FIGURE 7. Example ITC binding titrations and fitted isotherms. A, cefotaxime; B, cefuroxime.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (Micr... | {"assay_conditions": {"buffer_composition": "50 mM NaCl, 50 mM Tris", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "dat... | itc | 24003232.json | 375026 |
375,027 | 24,003,232 | N-acetyltransferase domain-containing protein | {
"smiles": "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS"
} | {
"type": "Kd",
"value": 3900,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (MicroCal). Preparations of purified protein were dialyzed against buffer containing 50 mM NaCl and 50mM Tris, pH 7.5, overnight at 4 °C. The concentration of PA4794 used ranged from 55 to 456 uM, and the fin... | [
"main"
] | [] | none | {"Figure 7 Caption": "FIGURE 7. Example ITC binding titrations and fitted isotherms. A, cefotaxime; B, cefuroxime.", "Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry (ITC) measurements were performed at 25 °C using an iTC200 calorimeter (Micr... | {"assay_conditions": {"buffer_composition": "50 mM NaCl, 50 mM Tris", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "dat... | itc | 24003232.json | 375027 |
375,028 | 24,022,489 | ATP-dependent Clp protease ATP-binding subunit ClpC1 | {
"smiles": "CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1"
} | {
"type": "Kd",
"value": 17.5,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 °C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl) phosphine, 9% DMSO) in the sample cell. Typically, 19 injections of 2 μl of 150-200 μM CymA1 solution in t... | [
"main"
] | [] | none | {"Experimental Procedures - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry experiments were performed using an iTC200 (GE Healthcare) at 25 °C, with 15–20 uM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO) in t... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "150", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.5, "reference_cell_content... | itc | 24022489.json | 375028 |
375,029 | 24,022,489 | ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145] | {
"smiles": "CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1"
} | {
"type": "Kd",
"value": 12,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 °C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl) phosphine, 9% DMSO) in the sample cell. Typically, 19 injections of 2 μl of 150-200 μM CymA1 solution in t... | [
"main"
] | [] | none | {"Experimental Procedures - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry experiments were performed using an iTC200 (GE Healthcare) at 25 °C, with 15–20 uM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO) in t... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "150", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.5, "reference_cell_content... | itc | 24022489.json | 375029 |
375,030 | 24,022,489 | ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-493] | {
"smiles": "CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1"
} | {
"type": "Kd",
"value": 19.2,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 °C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl) phosphine, 9% DMSO) in the sample cell. Typically, 19 injections of 2 μl of 150-200 μM CymA1 solution in t... | [
"main"
] | [] | none | {"Experimental Procedures - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry experiments were performed using an iTC200 (GE Healthcare) at 25 °C, with 15–20 uM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO) in t... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "150", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.5, "reference_cell_content... | itc | 24022489.json | 375030 |
375,031 | 24,022,489 | ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F2A] | {
"smiles": "CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1"
} | {
"type": "Kd",
"value": 3900,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 °C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl) phosphine, 9% DMSO) in the sample cell. Typically, 19 injections of 2 μl of 150-200 μM CymA1 solution in t... | [
"main"
] | [] | none | {"Experimental Procedures - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry experiments were performed using an iTC200 (GE Healthcare) at 25 °C, with 15–20 uM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO) in t... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "150", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.5, "reference_cell_content... | itc | 24022489.json | 375031 |
375,032 | 24,022,489 | ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F80A] | {
"smiles": "CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1"
} | {
"type": "Kd",
"value": 2100,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 °C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl) phosphine, 9% DMSO) in the sample cell. Typically, 19 injections of 2 μl of 150-200 μM CymA1 solution in t... | [
"main"
] | [] | none | {"Experimental Procedures - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry experiments were performed using an iTC200 (GE Healthcare) at 25 °C, with 15–20 uM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO) in t... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "150", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.5, "reference_cell_content... | itc | 24022489.json | 375032 |
375,033 | 24,022,489 | ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,E89A] | {
"smiles": "CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1"
} | {
"type": "Kd",
"value": 127,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 °C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl) phosphine, 9% DMSO) in the sample cell. Typically, 19 injections of 2 μl of 150-200 μM CymA1 solution in t... | [
"main"
] | [] | none | {"Experimental Procedures - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry experiments were performed using an iTC200 (GE Healthcare) at 25 °C, with 15–20 uM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO) in t... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "150", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.5, "reference_cell_content... | itc | 24022489.json | 375033 |
375,034 | 24,022,489 | ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F2Y] | {
"smiles": "CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1"
} | {
"type": "Kd",
"value": 780,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 °C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl) phosphine, 9% DMSO) in the sample cell. Typically, 19 injections of 2 μl of 150-200 μM CymA1 solution in t... | [
"main"
] | [] | none | {"Experimental Procedures - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry experiments were performed using an iTC200 (GE Healthcare) at 25 °C, with 15–20 uM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO) in t... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "150", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.5, "reference_cell_content... | itc | 24022489.json | 375034 |
375,035 | 24,022,489 | ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,F80Y] | {
"smiles": "CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1"
} | {
"type": "Kd",
"value": 124,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 °C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl) phosphine, 9% DMSO) in the sample cell. Typically, 19 injections of 2 μl of 150-200 μM CymA1 solution in t... | [
"main"
] | [] | none | {"Experimental Procedures - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry experiments were performed using an iTC200 (GE Healthcare) at 25 °C, with 15–20 uM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO) in t... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "150", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.5, "reference_cell_content... | itc | 24022489.json | 375035 |
375,036 | 24,022,489 | ATP-dependent Clp protease ATP-binding subunit ClpC1 [1-145,E89Q] | {
"smiles": "CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c1cn(c2ccccc12)C(C)(C)[C@@H](O)CNCCCN)c1ccccc1"
} | {
"type": "Kd",
"value": 65,
"relation": "=",
"unit": "nM"
} | Isothermal titration calorimetry experiments were performed using an iTC200 (GEHealthcare) at 25 °C, with 15-20 μM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl) phosphine, 9% DMSO) in the sample cell. Typically, 19 injections of 2 μl of 150-200 μM CymA1 solution in t... | [
"main"
] | [] | none | {"Experimental Procedures - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—Isothermal titration calorimetry experiments were performed using an iTC200 (GE Healthcare) at 25 °C, with 15–20 uM ClpC1 (in 20 mM Tris-HCl, pH 7.5, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO) in t... | {"assay_conditions": {"buffer_composition": "20 mM Tris-HCl, 300 mM NaCl, 1 mM EDTA, 1 mM Tris(2-carboxyethyl)phosphine, 9% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "150", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.5, "reference_cell_content... | itc | 24022489.json | 375036 |
375,985 | 24,036,119 | Histidine-binding periplasmic protein [1-238] | {
"smiles": "N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 114,
"relation": "=",
"unit": "nM"
} | All ITC experiments were performed using a Microcal VP-ITC microcalorimeter (GE Healthcare). All samples were prepared in a buffer containing 20 mM HEPES (pH 7.0) and 100 mM NaCl. The syringe was filled with 0.5 mM histidine that was injected into the ITC cell containing 20 μM protein (D1, D2, or HisJ) solution at... | [
"main"
] | [] | none | {"Figure 8 Caption": "FIGURE 8. Binding of histidine to HisJ by ITC. A representative binding isotherm obtained by injecting histidine into apo-HisJ is shown.", "ITC Experiments (Methods Section)": "ITC Experiments—All ITC experiments were performed using a Microcal VP-ITC microcalorimeter (GE Healthcare). All samples ... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": "Titration of ligand into buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": nul... | itc | 24036119.json | 375985 |
51,199,874 | 24,051,074 | Beta-secretase 1 | {
"smiles": "[H][C@]1(C[C@H]1c1ccccc1)[C@]1(C)CC(=O)N(C)C(N)=N1"
} | {
"type": "Kd",
"value": 26800,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant BACE1 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.6. Isothermal titration calorimetry (ITC)": "Isothermal titration calorimetry measurements were performed with an ITC200 calorimeter (Microcal, GE Healthcare) using a time spacing of 180 s between injections, a stirrer speed of 1000 rpm, a filter period of 5 s, and a reference power of 20.9 ucal/sec. Experi... | {"assay_conditions": {"buffer_composition": "50 mM acetate, 200 mM NaCl, 0.005% Tween20", "control_method": "Titration of inhibitor solution into buffer without protein, data subtracted from protein titration results", "injection_parameters": {"duration": null, "first_volume": "0.4", "spacing": "180", "subsequent_volum... | itc | 24051074.json | 51199874 |
51,199,880 | 24,051,074 | Beta-secretase 1 | {
"smiles": "CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N"
} | {
"type": "Kd",
"value": 36600,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant BACE1 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Section 4.6. Isothermal titration calorimetry (ITC)": "Isothermal titration calorimetry measurements were performed with an ITC200 calorimeter (Microcal, GE Healthcare) using a time spacing of 180 s between injections, a stirrer speed of 1000 rpm, a filter period of 5 s, and a reference power of 20.9 ucal/sec. Experi... | {"assay_conditions": {"buffer_composition": "50 mM acetate, 200 mM NaCl, 0.005% Tween20", "control_method": "Titration of inhibitor solution into buffer without protein, data subtracted from protein titration results", "injection_parameters": {"duration": null, "first_volume": "0.4", "spacing": "180", "subsequent_volum... | itc | 24051074.json | 51199880 |
51,200,808 | 24,103,428 | Carbonic anhydrase 12 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 278,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 12 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51200808 |
51,200,974 | 24,103,428 | Carbonic anhydrase 12 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 282,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 12 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51200974 |
51,201,008 | 24,103,428 | Carbonic anhydrase 12 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 461,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 12 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51201008 |
51,200,806 | 24,103,428 | Carbonic anhydrase 13 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 8.1,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51200806 |
51,200,807 | 24,103,428 | Carbonic anhydrase 13 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 38,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51200807 |
51,200,794 | 24,103,428 | Carbonic anhydrase 2 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 20,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51200794 |
51,200,907 | 24,103,428 | Carbonic anhydrase 2 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 15,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51200907 |
51,200,939 | 24,103,428 | Carbonic anhydrase 2 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 9.9,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51200939 |
51,200,793 | 24,103,428 | Carbonic anhydrase 7 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 88,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51200793 |
51,200,809 | 24,103,428 | Carbonic anhydrase 7 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 26,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51200809 |
51,201,011 | 24,103,428 | Carbonic anhydrase 7 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 61,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry | [
"main"
] | [] | 14. Wiseman, T.; Williston, S.; Brandts, J. F.; Lin, L. N. Anal. Biochem. 1989, 179, 131. | {"Section 2.1.1 Binding and inhibition studies": "Several selected compounds, namely, 2a, 2f, and 2h, were chosen to determine their affinities towards CAs I, II, VII, XII, and XIII by isothermal titration calorimetry (ITC) in order to compare with the TSA measurements (Table 2). ITC is a standard and convenient method... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate, 100 mM NaCl, 2% DMSO", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "120", "subsequent_volume": "2", "total_count": "18"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 24103428.json | 51201011 |
51,082,957 | 24,107,081 | Enoyl-[acyl-carrier-protein] reductase [NADH] | {
"smiles": "Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1"
} | {
"type": "Kd",
"value": 9300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis NAD+-bound form of full length inhA (1 to 255) by isothermal titration calorimetry assay | [
"main"
] | [] | (18) Parikh, S. L.; Moynihan, D. P.; Xiao, G.; Tonge, P. J. Roles of Tyrosine 158 and Lysine 165 in the catalytic mechanism of InhA, the Enoyl-ACP Reductase from Mycobacterium tuberculosis. Biochemistry 1999, 38, 13623−13634. (19) Vilchze, C.; Weisbrod, T. R.; Chen, B.; Kremer, L.; Hazbon, M. H.; Wang, F.; Alland, D.; ... | {"Figure 2 Caption": "Figure 2. Isothermal titration calorimetry (ITC) data for 7 binding to InhA. Titrations of 7 with apo InhA (blue) and with NADH-bound (black) and NAD+-bound (red) are shown.", "Results and Discussion": "Using isothermal titration calorimetry (ITC) and thermal melting, no binding was detected to ap... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bind... | itc | 24107081.json | 51082957 |
51,082,956 | 24,107,081 | Enoyl-[acyl-carrier-protein] reductase [NADH] | {
"smiles": "Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1"
} | {
"type": "Kd",
"value": 14,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis NADH-bound form full length inhA (1 to 255) by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Experimental Section": "All anhydrous solvents, reagent grade solvents for chromatography and starting materials were purchased from either Sigma Aldrich Chemical Co. or Fisher Scientific. Water was distilled and purified through a Milli-Q water system (Millipore Corp., Bedford, MA). General methods of purification o... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bind... | itc | 24107081.json | 51082956 |
380,913 | 24,257,746 | APC family lysine-specific permease | {
"smiles": "NCCCC[C@H](N)C(O)=O"
} | {
"type": "Kd",
"value": 40000,
"relation": "=",
"unit": "nM"
} | ITC measurements were carried out at 20 °C with a VP-ITC calorimeter (GE Healthcare, MicroCal, Inc.) consisting of a 1.45-ml reaction cell. STM2200 in 20 mM MES-NaOH, 150 mM NaCl, 0.025% (w/v) β-DDM, pH 5.9 at concentrations ranging between 15 and 30 μM was titrated with ligands under conditions where the sum... | [
"main"
] | [] | none | {"Figure 3 Caption": "FIGURE 3. Titration calorimetry of STM2200 at 20 °C. A, L-lysine titration of 30 uM STM2200 in 20 mM MES-NaOH, 0.025% (w/v) β-DDM (buffer B) containing 150 mM NaCl, pH 5.9 with 1 × 4 ul and 22 × 5.0 ul of 5 mM L-lysine in buffer B containing 145 mM NaCl, pH 5.9 and corresponding reference titratio... | {"assay_conditions": {"buffer_composition": "20 mM MES-NaOH, 150 mM NaCl, 0.025% (w/v) β-DDM", "control_method": "Titration of ligand into buffer (heats of dilution subtracted)", "injection_parameters": {"duration": null, "first_volume": "4", "spacing": "240-300", "subsequent_volume": "5", "total_count": "23"}, "pH": 5... | itc | 24257746.json | 380913 |
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