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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,367,091 | 25,166,285 | von Hippel-Lindau disease tumor suppressor | {
"smiles": "Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1-c1cncs1"
} | {
"type": "Kd",
"value": 6530,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 25166285.json | 50367091 |
50,367,092 | 25,166,285 | von Hippel-Lindau disease tumor suppressor | {
"smiles": "Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1"
} | {
"type": "Kd",
"value": 3270,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 25166285.json | 50367092 |
50,367,093 | 25,166,285 | von Hippel-Lindau disease tumor suppressor | {
"smiles": "CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(cc1)-c1cncs1"
} | {
"type": "Kd",
"value": 7090,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 25166285.json | 50367093 |
50,367,094 | 25,166,285 | von Hippel-Lindau disease tumor suppressor | {
"smiles": "Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1"
} | {
"type": "Kd",
"value": 10200,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 25166285.json | 50367094 |
50,367,095 | 25,166,285 | von Hippel-Lindau disease tumor suppressor | {
"smiles": "CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(cc1)-c1cnco1"
} | {
"type": "Kd",
"value": 22200,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 25166285.json | 50367095 |
50,367,096 | 25,166,285 | von Hippel-Lindau disease tumor suppressor | {
"smiles": "Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2cnco2)on1"
} | {
"type": "Kd",
"value": 5300,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 25166285.json | 50367096 |
50,238,796 | 25,249,180 | CREB-binding protein | {
"smiles": "C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O"
} | {
"type": "Kd",
"value": 6300,
"relation": "=",
"unit": "nM"
} | Binding affinity to CREBBP (unknown origin) by ITC method | [
"main"
] | [] | (37) Wyce, A.; Ganji, G.; Smitheman, S. N.; Chung, C.-W.; Korenchuk, S.; Bai, Y.; Barbash, O.; Le, B.; Craggs, P.; McCabe, M. T.; Kennedy-Wilson, K. M.; Sanchez, L. V.; Gosmini, R. L.; Parr, N.; McHugh, C. F.; Dhanak, D.; Prinjha, R. K.; Auger, K. R.; Tummino, P. J. BET inhibition silences expression of MYCN and BCL2 a... | {"Experimental Section (Isothermal Titration Calorimetry)": "Isothermal Titration Calorimetry.37 ITC titration of BRD4 was carried out using a Microcal VPITC in 50 mM Hepes, pH 7.5, 150 mM NaCl, at 25 °C. First, 9 uM His-tagged BRD4 (1−477) tandem bromodomain was placed in the cell and 200 uM ligand was titrated into t... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.4, "reference_cell_content": null, "stirring_speed": null, "temperature_c": "25"}, "d... | itc | 25249180.json | 50238796 |
50,238,795 | 25,249,180 | Bromodomain-containing protein 4 | {
"smiles": "C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O"
} | {
"type": "Kd",
"value": 4.4,
"relation": "=",
"unit": "nM"
} | Binding affinity to His6-tagged BRD4 (1 to 477 aa) (unknown origin) by ITC method | [
"main"
] | [] | (37) Wyce, A.; Ganji, G.; Smitheman, S. N.; Chung, C.-W.; Korenchuk, S.; Bai, Y.; Barbash, O.; Le, B.; Craggs, P.; McCabe, M. T.; Kennedy-Wilson, K. M.; Sanchez, L. V.; Gosmini, R. L.; Parr, N.; McHugh, C. F.; Dhanak, D.; Prinjha, R. K.; Auger, K. R.; Tummino, P. J. BET inhibition silences expression of MYCN and BCL2 a... | {"Experimental Section (Isothermal Titration Calorimetry)": "Isothermal Titration Calorimetry.37 ITC titration of BRD4 was carried out using a Microcal VPITC in 50 mM Hepes, pH 7.5, 150 mM NaCl, at 25 °C. First, 9 uM His-tagged BRD4 (1−477) tandem bromodomain was placed in the cell and 200 uM ligand was titrated into t... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl", "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"}, "d... | itc | 25249180.json | 50238795 |
50,239,873 | 25,255,326 | ATP-dependent Clp protease proteolytic subunit | {
"smiles": "C\\C=C\\C=C\\C=C\\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O"
} | {
"type": "Kd",
"value": 300,
"relation": "=",
"unit": "nM"
} | Activation of Escherichia coli ClpP by ITC method | [] | [] | none | {} | null | itc | 25255326.json | 50239873 |
50,239,874 | 25,255,326 | ATP-dependent Clp protease proteolytic subunit | {
"smiles": "C\\C=C\\C=C\\C=C\\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O"
} | {
"type": "Kd",
"value": 700,
"relation": "=",
"unit": "nM"
} | Activation of Escherichia coli ClpP by ITC method | [] | [] | none | {} | null | itc | 25255326.json | 50239874 |
50,245,745 | 25,358,084 | Carbonic anhydrase 9 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 7.3,
"relation": "=",
"unit": "nM"
} | Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245745 |
50,245,867 | 25,358,084 | Carbonic anhydrase 9 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1"
} | {
"type": "Kd",
"value": 22,
"relation": "=",
"unit": "nM"
} | Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245867 |
50,245,888 | 25,358,084 | Carbonic anhydrase 9 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F"
} | {
"type": "Kd",
"value": 12,
"relation": "=",
"unit": "nM"
} | Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245888 |
50,245,930 | 25,358,084 | Carbonic anhydrase 9 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 14,
"relation": "=",
"unit": "nM"
} | Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245930 |
50,245,951 | 25,358,084 | Carbonic anhydrase 9 | {
"smiles": "CC(=O)Nc1nnc(s1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 14,
"relation": "=",
"unit": "nM"
} | Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245951 |
50,245,741 | 25,358,084 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 1100,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245741 |
50,245,809 | 25,358,084 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F"
} | {
"type": "Kd",
"value": 10,
"relation": "<",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245809 |
50,245,863 | 25,358,084 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1"
} | {
"type": "Kd",
"value": 10000,
"relation": ">",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245863 |
50,245,926 | 25,358,084 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 10,
"relation": "<",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245926 |
50,245,947 | 25,358,084 | Carbonic anhydrase 1 | {
"smiles": "CC(=O)Nc1nnc(s1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 810,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245947 |
50,245,746 | 25,358,084 | Carbonic anhydrase 12 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 20,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245746 |
50,245,868 | 25,358,084 | Carbonic anhydrase 12 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1"
} | {
"type": "Kd",
"value": 230,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245868 |
50,245,889 | 25,358,084 | Carbonic anhydrase 12 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F"
} | {
"type": "Kd",
"value": 94,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245889 |
50,245,931 | 25,358,084 | Carbonic anhydrase 12 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 140,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245931 |
50,245,952 | 25,358,084 | Carbonic anhydrase 12 | {
"smiles": "CC(=O)Nc1nnc(s1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 130,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245952 |
50,245,747 | 25,358,084 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 42,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry Section": "Isothermal Titration Calorimetry. ITC experiments were performed using ITC200 or VP-ITC instruments (MicroCal, Inc., Northampton, MA, USA) with 5−10 uM protein solution in the cell and 50−100 uM of the ligand solution in the syringe. A typical experiment consisted of 18 or ... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245747 |
50,245,869 | 25,358,084 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1"
} | {
"type": "Kd",
"value": 420,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry Section": "Isothermal Titration Calorimetry. ITC experiments were performed using ITC200 or VP-ITC instruments (MicroCal, Inc., Northampton, MA, USA) with 5−10 uM protein solution in the cell and 50−100 uM of the ligand solution in the syringe. A typical experiment consisted of 18 or ... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245869 |
50,245,890 | 25,358,084 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F"
} | {
"type": "Kd",
"value": 18,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry Section": "Isothermal Titration Calorimetry. ITC experiments were performed using ITC200 or VP-ITC instruments (MicroCal, Inc., Northampton, MA, USA) with 5−10 uM protein solution in the cell and 50−100 uM of the ligand solution in the syringe. A typical experiment consisted of 18 or ... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245890 |
50,245,932 | 25,358,084 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 32,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry Section": "Isothermal Titration Calorimetry. ITC experiments were performed using ITC200 or VP-ITC instruments (MicroCal, Inc., Northampton, MA, USA) with 5−10 uM protein solution in the cell and 50−100 uM of the ligand solution in the syringe. A typical experiment consisted of 18 or ... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245932 |
50,245,953 | 25,358,084 | Carbonic anhydrase 13 | {
"smiles": "CC(=O)Nc1nnc(s1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 60,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry Section": "Isothermal Titration Calorimetry. ITC experiments were performed using ITC200 or VP-ITC instruments (MicroCal, Inc., Northampton, MA, USA) with 5−10 uM protein solution in the cell and 50−100 uM of the ligand solution in the syringe. A typical experiment consisted of 18 or ... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245953 |
50,245,742 | 25,358,084 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 59,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 100 mM NaCl", "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": nul... | itc | 25358084.json | 50245742 |
50,245,864 | 25,358,084 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1"
} | {
"type": "Kd",
"value": 730,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 100 mM NaCl", "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": nul... | itc | 25358084.json | 50245864 |
50,245,885 | 25,358,084 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F"
} | {
"type": "Kd",
"value": 10,
"relation": "<",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 100 mM NaCl", "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": nul... | itc | 25358084.json | 50245885 |
50,245,927 | 25,358,084 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 10,
"relation": "<",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 100 mM NaCl", "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": nul... | itc | 25358084.json | 50245927 |
50,245,948 | 25,358,084 | Carbonic anhydrase 2 | {
"smiles": "CC(=O)Nc1nnc(s1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 46,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4. Compounds 1 (left) and 3 (right) binding and inhibition of CAs. (A) Binding of compounds, as determined by the thermal shift assay. Data points show the ΔTm as a function of the total added compound concentration, and the lines are simulated according to ref 42. Red filled squares, CA IX... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 100 mM NaCl", "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": nul... | itc | 25358084.json | 50245948 |
50,245,743 | 25,358,084 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 140,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry Section": "Isothermal Titration Calorimetry. ITC experiments were performed using ITC200 or VP-ITC instruments (MicroCal, Inc., Northampton, MA, USA) with 5−10 uM protein solution in the cell and 50−100 uM of the ligand solution in the syringe. A typical experiment consisted of 18 or ... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245743 |
50,245,865 | 25,358,084 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1"
} | {
"type": "Kd",
"value": 1000,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry Section": "Isothermal Titration Calorimetry. ITC experiments were performed using ITC200 or VP-ITC instruments (MicroCal, Inc., Northampton, MA, USA) with 5−10 uM protein solution in the cell and 50−100 uM of the ligand solution in the syringe. A typical experiment consisted of 18 or ... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245865 |
50,245,886 | 25,358,084 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F"
} | {
"type": "Kd",
"value": 59,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry Section": "Isothermal Titration Calorimetry. ITC experiments were performed using ITC200 or VP-ITC instruments (MicroCal, Inc., Northampton, MA, USA) with 5−10 uM protein solution in the cell and 50−100 uM of the ligand solution in the syringe. A typical experiment consisted of 18 or ... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245886 |
50,245,928 | 25,358,084 | 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"
} | Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry Section": "Isothermal Titration Calorimetry. ITC experiments were performed using ITC200 or VP-ITC instruments (MicroCal, Inc., Northampton, MA, USA) with 5−10 uM protein solution in the cell and 50−100 uM of the ligand solution in the syringe. A typical experiment consisted of 18 or ... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245928 |
50,245,949 | 25,358,084 | Carbonic anhydrase 7 | {
"smiles": "CC(=O)Nc1nnc(s1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 63,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Isothermal Titration Calorimetry Section": "Isothermal Titration Calorimetry. ITC experiments were performed using ITC200 or VP-ITC instruments (MicroCal, Inc., Northampton, MA, USA) with 5−10 uM protein solution in the cell and 50−100 uM of the ligand solution in the syringe. A typical experiment consisted of 18 or ... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245949 |
50,245,744 | 25,358,084 | Carbonic anhydrase 9 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 10,
"relation": "<",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption (ITC)": "(B) Binding of the compounds, as determined by isothermal titration calorimetry. Colors and symbols for CA isoforms are the same as those in panel A. The ITC curve fitting Kd’s are listed in Table 1. Insets show the raw ITC curves of the respective compound binding to CA IX.", "Isothermal Ti... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245744 |
50,245,866 | 25,358,084 | Carbonic anhydrase 9 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1"
} | {
"type": "Kd",
"value": 15,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption (ITC)": "(B) Binding of the compounds, as determined by isothermal titration calorimetry. Colors and symbols for CA isoforms are the same as those in panel A. The ITC curve fitting Kd’s are listed in Table 1. Insets show the raw ITC curves of the respective compound binding to CA IX.", "Isothermal Ti... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245866 |
50,245,887 | 25,358,084 | Carbonic anhydrase 9 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F"
} | {
"type": "Kd",
"value": 57,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption (ITC)": "(B) Binding of the compounds, as determined by isothermal titration calorimetry. Colors and symbols for CA isoforms are the same as those in panel A. The ITC curve fitting Kd’s are listed in Table 1. Insets show the raw ITC curves of the respective compound binding to CA IX.", "Isothermal Ti... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245887 |
50,245,929 | 25,358,084 | Carbonic anhydrase 9 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 51,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption (ITC)": "(B) Binding of the compounds, as determined by isothermal titration calorimetry. Colors and symbols for CA isoforms are the same as those in panel A. The ITC curve fitting Kd’s are listed in Table 1. Insets show the raw ITC curves of the respective compound binding to CA IX.", "Isothermal Ti... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245929 |
50,245,950 | 25,358,084 | Carbonic anhydrase 9 | {
"smiles": "CC(=O)Nc1nnc(s1)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 22,
"relation": "=",
"unit": "nM"
} | Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 4 Caption (ITC)": "(B) Binding of the compounds, as determined by isothermal titration calorimetry. Colors and symbols for CA isoforms are the same as those in panel A. The ITC curve fitting Kd’s are listed in Table 1. Insets show the raw ITC curves of the respective compound binding to CA IX.", "Isothermal Ti... | {"assay_conditions": {"buffer_composition": "50 mM phosphate or Tris buffer containing 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_sp... | itc | 25358084.json | 50245950 |
50,247,325 | 25,375,781 | Glutamate receptor 2 | {
"smiles": "Fc1ccc2N(CNS(=O)(=O)c2c1)C1CC1"
} | {
"type": "Kd",
"value": 350,
"relation": "=",
"unit": "nM"
} | Binding affinity to GluA2-LBD-L483Y-N754S complex (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC was performed using an ITC200 MicroCalorimeter (GE Healthcare) with a cell volume of 200 uL at 25 °C. Protein concentration was determined by UV absorption. The protein solution consisted of either 96 uM (for compound 6 t... | {"assay_conditions": {"buffer_composition": "100 mM HEPES, 100 mM NaCl, 2 mM KCl, 5 mM L-Glu", "control_method": "heat of dilution of injecting ligand into buffer was subtracted", "injection_parameters": {"duration": null, "first_volume": "0.4", "spacing": "180", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.... | itc | 25375781.json | 50247325 |
50,247,326 | 25,375,781 | Glutamate receptor 2 | {
"smiles": "CCN1CNS(=O)(=O)c2cc(F)ccc12"
} | {
"type": "Kd",
"value": 5600,
"relation": "=",
"unit": "nM"
} | Binding affinity to GluA2-LBD-L483Y-N754S complex (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC was performed using an ITC200 MicroCalorimeter (GE Healthcare) with a cell volume of 200 uL at 25 °C. Protein concentration was determined by UV absorption. The protein solution consisted of either 96 uM (for compound 6 t... | {"assay_conditions": {"buffer_composition": "100 mM HEPES, 100 mM NaCl, 2 mM KCl, 5 mM L-Glu", "control_method": "heat of dilution of injecting ligand into buffer was subtracted", "injection_parameters": {"duration": null, "first_volume": "0.4", "spacing": "180", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.... | itc | 25375781.json | 50247326 |
50,247,327 | 25,375,781 | Glutamate receptor 2 | {
"smiles": "CCN1CNS(=O)(=O)c2cnccc12"
} | {
"type": "Kd",
"value": 1200000,
"relation": "=",
"unit": "nM"
} | Binding affinity to GluA2-LBD-L483Y-N754S complex (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC was performed using an ITC200 MicroCalorimeter (GE Healthcare) with a cell volume of 200 uL at 25 °C. Protein concentration was determined by UV absorption. The protein solution consisted of either 96 uM (for compound 6 t... | {"assay_conditions": {"buffer_composition": "100 mM HEPES, 100 mM NaCl, 2 mM KCl, 5 mM L-Glu", "control_method": "heat of dilution of injecting ligand into buffer was subtracted", "injection_parameters": {"duration": null, "first_volume": "0.4", "spacing": "180", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.... | itc | 25375781.json | 50247327 |
50,247,328 | 25,375,781 | Glutamate receptor 2 | {
"smiles": "CCN1CNS(=O)(=O)c2ncccc12"
} | {
"type": "Kd",
"value": 9800,
"relation": "=",
"unit": "nM"
} | Binding affinity to GluA2-LBD-L483Y-N754S complex (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC was performed using an ITC200 MicroCalorimeter (GE Healthcare) with a cell volume of 200 uL at 25 °C. Protein concentration was determined by UV absorption. The protein solution consisted of either 96 uM (for compound 6 t... | {"assay_conditions": {"buffer_composition": "100 mM HEPES, 100 mM NaCl, 2 mM KCl, 5 mM L-Glu", "control_method": "heat of dilution of injecting ligand into buffer was subtracted", "injection_parameters": {"duration": null, "first_volume": "0.4", "spacing": "180", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.... | itc | 25375781.json | 50247328 |
50,309,201 | 25,384,157 | E3 ubiquitin-protein ligase Mdm2 | {
"smiles": "COc1cc(NC(=O)C[C@@]2(C)C[C@@H]([C@H](N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)c2ccc(Cl)c(F)c2)c2cccc(Cl)c2)ccc1C(O)=O"
} | {
"type": "Kd",
"value": 0.257,
"relation": "=",
"unit": "nM"
} | Binding affinity to human MDM2 by by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 25384157.json | 50309201 |
50,309,202 | 25,384,157 | E3 ubiquitin-protein ligase Mdm2 | {
"smiles": "CC(C)[C@@H](CS(=O)(=O)C(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 0.038,
"relation": "=",
"unit": "nM"
} | Binding affinity to human MDM2 by by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 25384157.json | 50309202 |
50,316,556 | 25,406,853 | N-lysine methyltransferase SMYD2 | {
"smiles": "Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12"
} | {
"type": "Kd",
"value": 500,
"relation": "=",
"unit": "nM"
} | Binding affinity to recombinant human full-length SMYD2 (1 to 433) by ITC analysis | [] | [] | none | {} | null | itc | 25406853.json | 50316556 |
50,249,660 | 25,419,855 | PA-I galactophilic lectin | {
"smiles": "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O"
} | {
"type": "Kd",
"value": 20000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa LecA by ITC method | [] | [] | none | {} | null | itc | 25419855.json | 50249660 |
50,249,661 | 25,419,855 | PA-I galactophilic lectin | {
"smiles": "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O"
} | {
"type": "Kd",
"value": 70000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa LecA by ITC method | [] | [] | none | {} | null | itc | 25419855.json | 50249661 |
50,249,662 | 25,419,855 | PA-I galactophilic lectin | {
"smiles": "C[C@H]1O[C@@H](OCCOCCOCCn2cc(COc3c4Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc3cc(c4)C(C)(C)C)c7OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)C(C)(C)C)c6OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)C(C)(C)C)c5OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)C(C)(C)C)nn2)[C@H]... | {
"type": "Kd",
"value": 176,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa LecA by ITC method | [] | [] | none | {} | null | itc | 25419855.json | 50249662 |
50,249,663 | 25,419,855 | PA-I galactophilic lectin | {
"smiles": "OC[C@H]1O[C@@H](OCCOCCOCCn2cc(CO)nn2)[C@H](O)[C@@H](O)[C@H]1O"
} | {
"type": "Kd",
"value": 150000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Pseudomonas aeruginosa LecA by ITC method | [] | [] | none | {} | null | itc | 25419855.json | 50249663 |
50,295,466 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 2900,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295466 |
50,295,467 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(N)=O"
} | {
"type": "Kd",
"value": 18000,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295467 |
50,295,468 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 3100,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295468 |
50,295,469 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(N)=O"
} | {
"type": "Kd",
"value": 4400,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295469 |
50,295,470 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(N)=O"
} | {
"type": "Kd",
"value": 14900,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295470 |
50,295,471 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 2800,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295471 |
50,295,472 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O"
} | {
"type": "Kd",
"value": 8300,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295472 |
50,295,473 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 5500,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295473 |
50,295,474 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 4000,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295474 |
50,295,475 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 5800,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295475 |
50,295,476 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 5900,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295476 |
50,295,477 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 11300,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295477 |
50,295,478 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O"
} | {
"type": "Kd",
"value": 13100,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295478 |
50,295,479 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(N)=O"
} | {
"type": "Kd",
"value": 10700,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295479 |
50,295,480 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O"
} | {
"type": "Kd",
"value": 9700,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295480 |
50,295,481 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(N)=O"
} | {
"type": "Kd",
"value": 12000,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295481 |
50,295,482 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 2200,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295482 |
50,295,483 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(N)=O"
} | {
"type": "Kd",
"value": 13100,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295483 |
50,295,484 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 3000,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295484 |
50,295,485 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O"
} | {
"type": "Kd",
"value": 2700,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295485 |
50,295,486 | 25,470,204 | Thiol:disulfide interchange protein DsbA | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O"
} | {
"type": "Kd",
"value": 5700,
"relation": "=",
"unit": "nM"
} | Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 25470204.json | 50295486 |
50,261,736 | 25,516,789 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O"
} | {
"type": "Kd",
"value": 1900,
"relation": "=",
"unit": "nM"
} | Binding affinity to human MCL1 (173 to 329 aa) by isothermal titration calorimetry | [
"main"
] | [] | (26) Jelesarov, I.; Bosshard, H. R. Isothermal titration calorimetry and differential scanning calorimetry as complementary tools to investigate the energetics of biomolecular recognition. J. Mol. Recognit. 1999, 12, 3. (27) Leavitt, S.; Freire, E. Direct measurement of protein binding energetics by isothermal titratio... | {"Results Section": "A third approach to validate binding of putative hits is isothermal titration calorimetry (ITC).26−28 This method provides a direct measurement of binding enthalpy and also delineates entropic contributions to binding. In our initial experiments with 6, we were unable to detect binding at 800 uM li... | {"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 | 25516789.json | 50261736 |
296,626 | 25,590,533 | TP53-binding protein 1 | {
"smiles": "CC(C)(C)NCCCNC(=O)c1cccc(c1)Br"
} | {
"type": "Kd",
"value": 22000,
"relation": "=",
"unit": "nM"
} | All ITC measurements were recorded at 25 °C with an AutoITC200 microcalorimeter (MicroCal Inc.). All protein and compound stock samples were in the target buffer (25 mM Tris-HCl, pH 8, 150 mM NaCl, and 2 mM β-mercaptoethanol), and then diluted in the same buffer to achieve the desired concentrations: 90 200 μ... | [] | [] | none | {} | null | itc | 25590533.json | 296626 |
50,299,461 | 25,600,407 | Amine oxidase [flavin-containing] B | {
"smiles": "NCCNC(=O)c1ccc(Cl)cn1"
} | {
"type": "Kd",
"value": 66,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant microsomal MAO-B by ITC | [] | [] | none | {} | null | itc | 25600407.json | 50299461 |
50,299,462 | 25,600,407 | Amine oxidase [flavin-containing] B | {
"smiles": "C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O"
} | {
"type": "Kd",
"value": 187,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant microsomal MAO-B by ITC | [] | [] | none | {} | null | itc | 25600407.json | 50299462 |
50,299,463 | 25,600,407 | Amine oxidase [flavin-containing] B | {
"smiles": "CN(CC#C)Cc1ccccc1"
} | {
"type": "Kd",
"value": 275,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant microsomal MAO-B by ITC | [] | [] | none | {} | null | itc | 25600407.json | 50299463 |
50,299,464 | 25,600,407 | Amine oxidase [flavin-containing] B | {
"smiles": "C[C@H](Cc1ccccc1)N(C)CC#C"
} | {
"type": "Kd",
"value": 59,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant microsomal MAO-B by ITC | [] | [] | none | {} | null | itc | 25600407.json | 50299464 |
50,469,772 | 25,799,074 | Bromodomain adjacent to zinc finger domain protein 2A | {
"smiles": "CCCOc1ccn2c(cc(-c3ccccc3S(C)(=O)=O)c2c1)C(C)=O"
} | {
"type": "Kd",
"value": 257,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His-tagged WDR5 (24 to 334 residue) expressed in Escherichia coli BL21 assessed as dissociation constant by ITC analysis | [] | [] | none | {} | null | itc | 25799074.json | 50469772 |
50,352,413 | 25,910,584 | Estrogen-related receptor gamma | {
"smiles": "CC(C)c1ccc(\\C=N\\NC(=O)c2ccc(O)cc2)cc1"
} | {
"type": "Kd",
"value": 5000,
"relation": "=",
"unit": "nM"
} | Binding affinity to ERRgamma (unknown origin) at 20 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section 3.14": "3.14. Isothermal titration calorimetry (ITC) Isothermal titration calorimetry experiments were performed using a MicroCal iTC200 (GE Healthcare) at 20 °C. The protein eluted from gel filtration was concentrated by ultrafiltration (Millipore Amicon) and supplemented with dimethyl sulfoxide... | {"assay_conditions": {"buffer_composition": "0.24% DMSO", "control_method": "Titration of protein into buffer without small molecules", "injection_parameters": {"duration": null, "first_volume": "0.5", "spacing": null, "subsequent_volume": "2", "total_count": "20"}, "pH": null, "reference_cell_content": null, "stirring... | itc | 25910584.json | 50352413 |
50,352,414 | 25,910,584 | Estrogen-related receptor gamma | {
"smiles": "CC(C)c1ccc(Cn2cc(nn2)-c2ccc(O)c(O)c2)cc1"
} | {
"type": "Kd",
"value": 46000,
"relation": "=",
"unit": "nM"
} | Binding affinity to ERRgamma (unknown origin) at 20 degC by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section 3.14": "3.14. Isothermal titration calorimetry (ITC) Isothermal titration calorimetry experiments were performed using a MicroCal iTC200 (GE Healthcare) at 20 °C. The protein eluted from gel filtration was concentrated by ultrafiltration (Millipore Amicon) and supplemented with dimethyl sulfoxide... | {"assay_conditions": {"buffer_composition": "0.24% DMSO", "control_method": "Titration of protein into buffer without small molecules", "injection_parameters": {"duration": null, "first_volume": "0.5", "spacing": null, "subsequent_volume": "2", "total_count": "20"}, "pH": null, "reference_cell_content": null, "stirring... | itc | 25910584.json | 50352414 |
51,212,131 | 25,937,010 | Nuclear factor erythroid 2-related factor 2 | {
"smiles": "CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(O)=O"
} | {
"type": "Kd",
"value": 1000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Keap1/Nrf2 complex (unknown origin) by ITC method | [
"main_markdown"
] | [] | 57. Komatsu, M.; Kurokawa, H.; Waguri, S.; Taguchi, K.; Kobayashi, A.; Ichimura, Y.; Sou, Y. S.; Ueno, I.; Sakamoto, A.; Tong, K. I.; Kim, M.; Nishito, Y.; Iemura, S.; Natsume, T.; Ueno, T.; Kominami, E.; Motohashi, H.; Tanaka, K.; Yamamoto, M. Nat. Cell Biol. 2010, 12, 213. 58. Ichimura, Y.; Waguri, S.; Sou, Y. S.; Ka... | {"Results Section - p62 Binding Affinity": "The binding energy, determined by isothermal titration calorimetry (ITC), showed that the affinity of p62 for Keap1 was similar to that of the DLG motif, $K _ { \\mathrm { D } } = 2 \\mu \\mathrm { M } . ^ { 5 7 }$ Upon phosphorylation, the increased interactions result in an... | {"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 | 25937010.json | 51212131 |
51,212,135 | 25,937,010 | Nuclear factor erythroid 2-related factor 2 | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O"
} | {
"type": "Kd",
"value": 5,
"relation": "=",
"unit": "nM"
} | Binding affinity to Keap1/Nrf2 complex (unknown origin) by ITC method | [
"main_markdown"
] | [] | 57. Komatsu, M.; Kurokawa, H.; Waguri, S.; Taguchi, K.; Kobayashi, A.; Ichimura, Y.; Sou, Y. S.; Ueno, I.; Sakamoto, A.; Tong, K. I.; Kim, M.; Nishito, Y.; Iemura, S.; Natsume, T.; Ueno, T.; Kominami, E.; Motohashi, H.; Tanaka, K.; Yamamoto, M. Nat. Cell Biol. 2010, 12, 213. 58. Ichimura, Y.; Waguri, S.; Sou, Y. S.; Ka... | {"Results Section - p62 Binding Affinity": "The binding energy, determined by isothermal titration calorimetry (ITC), showed that the affinity of p62 for Keap1 was similar to that of the DLG motif, $K _ { \\mathrm { D } } = 2 \\mu \\mathrm { M } . ^ { 5 7 }$ Upon phosphorylation, the increased interactions result in an... | {"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 | 25937010.json | 51212135 |
50,360,320 | 25,970,224 | Beta sliding clamp | {
"smiles": "OC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c2C[C@@H](CCc2c2cc(Br)ccc12)C(O)=O"
} | {
"type": "Kd",
"value": 9000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Escherichia coli DNA sliding clamp protein at 298K by isothermal titration calorimetry | [
"main"
] | [] | none | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC used a MicroCal Auto-iTC200 calorimeter (GE Healthcare) at 298 K. The SC was dialyzed against a buffer (10 mM HEPES, pH 7.2, 0.15 M NaCl, and 1 mM EDTA), and the same buffer was used to dissolve the compounds. The feedba... | {"assay_conditions": {"buffer_composition": "10 mM HEPES, 0.15 M NaCl, 1 mM EDTA", "control_method": "Titration of compounds into buffer only", "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "200", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.2, "reference_cell_content": null, "s... | itc | 25970224.json | 50360320 |
50,360,321 | 25,970,224 | Beta sliding clamp | {
"smiles": "OC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c2C[C@@H](CCc2c2cc(Br)ccc12)C(O)=O"
} | {
"type": "Kd",
"value": 13000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Escherichia coli DNA sliding clamp protein at 298K by isothermal titration calorimetry | [
"main"
] | [] | none | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC used a MicroCal Auto-iTC200 calorimeter (GE Healthcare) at 298 K. The SC was dialyzed against a buffer (10 mM HEPES, pH 7.2, 0.15 M NaCl, and 1 mM EDTA), and the same buffer was used to dissolve the compounds. The feedba... | {"assay_conditions": {"buffer_composition": "10 mM HEPES, 0.15 M NaCl, 1 mM EDTA", "control_method": "Titration of compounds into buffer only", "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "200", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.2, "reference_cell_content": null, "s... | itc | 25970224.json | 50360321 |
50,360,322 | 25,970,224 | Beta sliding clamp | {
"smiles": "OC(=O)CNC(=O)Cn1c2C[C@@H](CCc2c2cc(Br)ccc12)C(O)=O"
} | {
"type": "Kd",
"value": 14000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Escherichia coli DNA sliding clamp protein at 298K by isothermal titration calorimetry | [
"main"
] | [] | none | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC used a MicroCal Auto-iTC200 calorimeter (GE Healthcare) at 298 K. The SC was dialyzed against a buffer (10 mM HEPES, pH 7.2, 0.15 M NaCl, and 1 mM EDTA), and the same buffer was used to dissolve the compounds. The feedba... | {"assay_conditions": {"buffer_composition": "10 mM HEPES, 0.15 M NaCl, 1 mM EDTA", "control_method": "Titration of compounds into buffer only", "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "200", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.2, "reference_cell_content": null, "s... | itc | 25970224.json | 50360322 |
50,360,323 | 25,970,224 | Beta sliding clamp | {
"smiles": "OC(=O)CNC(=O)Cn1c2C[C@@H](CCc2c2cc(Cl)ccc12)C(O)=O"
} | {
"type": "Kd",
"value": 24000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Escherichia coli DNA sliding clamp protein at 298K by isothermal titration calorimetry | [
"main"
] | [] | none | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC used a MicroCal Auto-iTC200 calorimeter (GE Healthcare) at 298 K. The SC was dialyzed against a buffer (10 mM HEPES, pH 7.2, 0.15 M NaCl, and 1 mM EDTA), and the same buffer was used to dissolve the compounds. The feedba... | {"assay_conditions": {"buffer_composition": "10 mM HEPES, 0.15 M NaCl, 1 mM EDTA", "control_method": "Titration of compounds into buffer only", "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "200", "subsequent_volume": "2", "total_count": "19"}, "pH": 7.2, "reference_cell_content": null, "s... | itc | 25970224.json | 50360323 |
50,469,916 | 25,974,391 | Peregrin | {
"smiles": "COc1ccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1"
} | {
"type": "Kd",
"value": 137,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRPF1B (unknown origin) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 1 Caption": "Figure 1. ITC data measured using 34 and the PHD/bromodomain of TRIM24. Shown are raw heat effects (left panel) of 30 consecutive injections of TRIM24 injected in a solution of 34 in 20 mM Hepes buffer, pH 7.5, 150 mM NaCl, and 0.5 mM TCEP. Normalized injection heats as well as a nonlinear least-s... | {"assay_conditions": {"buffer_composition": "20 mM Hepes, 150 mM NaCl, 0.5 mM TCEP", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": "30"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_... | itc | 25974391.json | 50469916 |
50,469,917 | 25,974,391 | Bromodomain-containing protein 1 | {
"smiles": "COc1ccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1"
} | {
"type": "Kd",
"value": 1130,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRPF2 BRD1 (unknown origin) by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 25974391.json | 50469917 |
50,469,915 | 25,974,391 | Transcription intermediary factor 1-alpha | {
"smiles": "COc1ccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1"
} | {
"type": "Kd",
"value": 222,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 1 Caption": "Figure 1. ITC data measured using 34 and the PHD/bromodomain of TRIM24. Shown are raw heat effects (left panel) of 30 consecutive injections of TRIM24 injected in a solution of 34 in 20 mM Hepes buffer, pH 7.5, 150 mM NaCl, and 0.5 mM TCEP. Normalized injection heats as well as a nonlinear least-s... | {"assay_conditions": {"buffer_composition": "20 mM Hepes, 150 mM NaCl, 0.5 mM TCEP", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": "30"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_... | itc | 25974391.json | 50469915 |
50,333,935 | 25,978,964 | Hematopoietic prostaglandin D synthase | {
"smiles": "CN(C)CCC(=O)Nc1cncc(c1)-c1cccc2[nH]ccc12"
} | {
"type": "Kd",
"value": 210,
"relation": "=",
"unit": "nM"
} | Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry | [
"main"
] | [] | Urade, Y.; Fujimoto, N.; Ujihara, M.; Hayaishi, O. J. Biol. Chem. 1987, 262, 3820. | {"Abstract": "Here we describe the discovery of a novel class of indole inhibitors, identified through focused screening of 42,000 compounds and evaluated using a series of hit validation assays that included fluorescence polarization binding, 1D NMR, ITC and chromogenic enzymatic assays.", "Experimental Section (Refer... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 25978964.json | 50333935 |
50,333,940 | 25,978,964 | Hematopoietic prostaglandin D synthase | {
"smiles": "c1cc(n[nH]1)-c1cnc(s1)-c1ccccc1"
} | {
"type": "Kd",
"value": 300,
"relation": "=",
"unit": "nM"
} | Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry | [
"main"
] | [] | Urade, Y.; Fujimoto, N.; Ujihara, M.; Hayaishi, O. J. Biol. Chem. 1987, 262, 3820. | {"Abstract": "Here we describe the discovery of a novel class of indole inhibitors, identified through focused screening of 42,000 compounds and evaluated using a series of hit validation assays that included fluorescence polarization binding, 1D NMR, ITC and chromogenic enzymatic assays.", "Experimental Section (Refer... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 25978964.json | 50333940 |
50,333,941 | 25,978,964 | Hematopoietic prostaglandin D synthase | {
"smiles": "CC(C)(O)c1nc(no1)-c1ccc(CNC(=O)c2cnc(nc2)-c2ccccn2)cc1"
} | {
"type": "Kd",
"value": 35,
"relation": "=",
"unit": "nM"
} | Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry | [
"main"
] | [] | Urade, Y.; Fujimoto, N.; Ujihara, M.; Hayaishi, O. J. Biol. Chem. 1987, 262, 3820. | {"Abstract": "Here we describe the discovery of a novel class of indole inhibitors, identified through focused screening of 42,000 compounds and evaluated using a series of hit validation assays that included fluorescence polarization binding, 1D NMR, ITC and chromogenic enzymatic assays.", "Experimental Section (Refer... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 25978964.json | 50333941 |
50,333,944 | 25,978,964 | Hematopoietic prostaglandin D synthase | {
"smiles": "COc1cccc(c1)-c1ccc(cn1)C(=O)NC1CCN(CC(F)(F)F)CC1"
} | {
"type": "Kd",
"value": 12,
"relation": "=",
"unit": "nM"
} | Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry | [
"main"
] | [] | Urade, Y.; Fujimoto, N.; Ujihara, M.; Hayaishi, O. J. Biol. Chem. 1987, 262, 3820. | {"Abstract": "Here we describe the discovery of a novel class of indole inhibitors, identified through focused screening of 42,000 compounds and evaluated using a series of hit validation assays that included fluorescence polarization binding, 1D NMR, ITC and chromogenic enzymatic assays.", "Experimental Section (Refer... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 25978964.json | 50333944 |
50,333,952 | 25,978,964 | Hematopoietic prostaglandin D synthase | {
"smiles": "Fc1cccc(c1)-c1ccc(cn1)C(=O)NC1CCN(CC(F)(F)F)CC1"
} | {
"type": "Kd",
"value": 20,
"relation": "=",
"unit": "nM"
} | Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry | [
"main"
] | [] | Urade, Y.; Fujimoto, N.; Ujihara, M.; Hayaishi, O. J. Biol. Chem. 1987, 262, 3820. | {"Abstract": "Here we describe the discovery of a novel class of indole inhibitors, identified through focused screening of 42,000 compounds and evaluated using a series of hit validation assays that included fluorescence polarization binding, 1D NMR, ITC and chromogenic enzymatic assays.", "Experimental Section (Refer... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 25978964.json | 50333952 |
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