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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,926,938 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 130,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926938 |
50,926,946 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 980,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926946 |
50,926,953 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CCOC(=O)c1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)[nH]c1=O"
} | {
"type": "Kd",
"value": 320,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926953 |
50,926,965 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "Cc1nc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)[nH]c(=O)c1Cc1ccccc1"
} | {
"type": "Kd",
"value": 71,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926965 |
50,926,973 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "Cc1nc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)[nH]c(=O)c1Cc1ccccc1"
} | {
"type": "Kd",
"value": 170,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926973 |
50,926,980 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 710,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926980 |
50,926,988 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926988 |
50,926,999 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)[nH]c1=O"
} | {
"type": "Kd",
"value": 130,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926999 |
50,927,014 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 62,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50927014 |
50,927,021 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 68,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50927021 |
50,927,028 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 81,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 2.2 Binding studies": "The binding affinities of the [(2-pyrimidinylthio)acetyl]benze... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50927028 |
50,926,854 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1ccccc1"
} | {
"type": "Kd",
"value": 110,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926854 |
50,926,858 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 52,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926858 |
50,926,861 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926861 |
50,926,866 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ccccc1"
} | {
"type": "Kd",
"value": 77,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926866 |
50,926,881 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1"
} | {
"type": "Kd",
"value": 12,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926881 |
50,926,889 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1ncccn1"
} | {
"type": "Kd",
"value": 430,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926889 |
50,926,896 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CCCCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 26,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926896 |
50,926,904 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CCCCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 180,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926904 |
50,926,911 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 37,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926911 |
50,926,919 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 200,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926919 |
50,926,926 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 57,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926926 |
50,926,934 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 270,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926934 |
50,926,949 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 150,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926949 |
50,926,957 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CCOC(=O)c1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)[nH]c1=O"
} | {
"type": "Kd",
"value": 30,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926957 |
50,926,961 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 79,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926961 |
50,926,969 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "Cc1nc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)[nH]c(=O)c1Cc1ccccc1"
} | {
"type": "Kd",
"value": 93,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926969 |
50,926,977 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "Cc1nc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)[nH]c(=O)c1Cc1ccccc1"
} | {
"type": "Kd",
"value": 50,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926977 |
50,926,984 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 50,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926984 |
50,926,992 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 130,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926992 |
50,927,003 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)[nH]c1=O"
} | {
"type": "Kd",
"value": 37,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50927003 |
50,927,010 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 27,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50927010 |
50,927,024 | 22,440,859 | Carbonic anhydrase 2 | {
"smiles": "CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 61,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50927024 |
50,926,857 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 120,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926857 |
50,926,865 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ccccc1"
} | {
"type": "Kd",
"value": 140,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926865 |
50,926,872 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1ccccc1"
} | {
"type": "Kd",
"value": 310,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926872 |
50,926,879 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1"
} | {
"type": "Kd",
"value": 83,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926879 |
50,926,888 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1ncccn1"
} | {
"type": "Kd",
"value": 660,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926888 |
50,926,894 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CCCCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 200,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926894 |
50,926,902 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CCCCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 360,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926902 |
50,926,909 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 80,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926909 |
50,926,918 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 480,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926918 |
50,926,932 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 430,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926932 |
50,926,939 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 260,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926939 |
50,926,947 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 460,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926947 |
50,926,955 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CCOC(=O)c1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)[nH]c1=O"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926955 |
50,926,959 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 74,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926959 |
50,926,967 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "Cc1nc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)[nH]c(=O)c1Cc1ccccc1"
} | {
"type": "Kd",
"value": 380,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926967 |
50,926,975 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "Cc1nc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)[nH]c(=O)c1Cc1ccccc1"
} | {
"type": "Kd",
"value": 570,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926975 |
50,926,982 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 630,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926982 |
50,926,990 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 320,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50926990 |
50,927,001 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)[nH]c1=O"
} | {
"type": "Kd",
"value": 140,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50927001 |
50,927,007 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 340,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50927007 |
50,927,016 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 92,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50927016 |
50,927,023 | 22,440,859 | Carbonic anhydrase 7 | {
"smiles": "CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 140,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay | [
"main"
] | [] | none | {"Figure 3 Panel A data": "N 0.8380, K 4.433E7, ΔH -8941", "Figure 3 Panel B data": "N 0.8718, K 1.305E7, ΔH -8095", "Figure 3 caption": "Fig. 3. ITC data of 2d binding to CA I (Panel A) and 2j binding to CA XIII (Panel B).", "Section 4.3.2 Isothermal titration calorimetry": "ITC experiments were performed using ITC200... | {"assay_conditions": {"buffer_composition": "50 mM phosphate 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": null, "temp... | itc | 22440859.json | 50927023 |
50,955,344 | 22,612,268 | Prothrombin | {
"smiles": "NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NCCc2ccccc2)cc1"
} | {
"type": "Kd",
"value": 232,
"relation": "=",
"unit": "nM"
} | Inhibition of human thrombin by isothermal titration calorimetry | [
"main"
] | [] | (41) Sigurskjold, B. W. Exact analysis of competition ligand binding by displacement isothermal titration calorimetry. Anal. Biochem. 2000, 277, 260−266. (52) Mizoue, L. S.; Tellinghuisen, J. The role of backlash in the “first injection anomaly” in isothermal titration calorimetry. Anal. Biochem. 2004, 326, 125−127. | {"Figure 8 Caption": "Figure 8. The measured heat signal is plotted against the ionization enthalpy of the buffer system (Tris, Hepes, and tricine) in order to extract the enthalpy of binding. The squares represent the values of the ligands from the ACB series (1−5) and the circles of the AMBA series (6−10).", "Figure ... | {"assay_conditions": {"buffer_composition": "50 mM Tris, 100 mM NaCl, 0.1% polyethylene glycol 8000, 3% DMSO", "control_method": "correction for heats of dilution and mixing by subtracting the final baseline", "injection_parameters": {"duration": null, "first_volume": "0.3", "spacing": "180", "subsequent_volume": "1.1"... | itc | 22612268.json | 50955344 |
50,955,345 | 22,612,268 | Prothrombin | {
"smiles": "N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl"
} | {
"type": "Kd",
"value": 255,
"relation": "=",
"unit": "nM"
} | Inhibition of human thrombin by isothermal titration calorimetry | [
"main"
] | [] | (41) Sigurskjold, B. W. Exact analysis of competition ligand binding by displacement isothermal titration calorimetry. Anal. Biochem. 2000, 277, 260−266. (52) Mizoue, L. S.; Tellinghuisen, J. The role of backlash in the “first injection anomaly” in isothermal titration calorimetry. Anal. Biochem. 2004, 326, 125−127. | {"Figure 8 Caption": "Figure 8. The measured heat signal is plotted against the ionization enthalpy of the buffer system (Tris, Hepes, and tricine) in order to extract the enthalpy of binding. The squares represent the values of the ligands from the ACB series (1−5) and the circles of the AMBA series (6−10).", "Figure ... | {"assay_conditions": {"buffer_composition": "50 mM Tris, 100 mM NaCl, 0.1% polyethylene glycol 8000, 3% DMSO", "control_method": "correction for heats of dilution and mixing by subtracting the final baseline", "injection_parameters": {"duration": null, "first_volume": "0.3", "spacing": "180", "subsequent_volume": "1.1"... | itc | 22612268.json | 50955345 |
50,970,569 | 22,823,910 | Protein mono-ADP-ribosyltransferase PARP14 | {
"smiles": "NC(=O)c1cccc(NC(=O)\\C=C/C(O)=O)c1"
} | {
"type": "Kd",
"value": 7600,
"relation": "=",
"unit": "nM"
} | Binding affinity at human recombinant ARTD8 expressed in Escherichia coli BL21 (DE3) R3 pRARE cells by isothermal titration calorimetry | [
"main"
] | [] | (66) Origin SR4, 7.0552; Origin Lab Corperation: One Roundhouse Plaza, Northampton, MA 01060, USA. | {"Figure 6 caption": "Figure 6. ITC results showing raw data after integration baseline correction (upper pane) and integrated data and regression (lower pane). N is the number of molecules per binding site, K is the association constant, ΔH is the change in enthalpy, and ΔS is the change in entropy. Error estimates ar... | {"assay_conditions": {"buffer_composition": "50 mM phosphate buffer, 150 mM sodium chloride, 2 mM TCEP", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "250", "subsequent_volume": "1.11", "total_count": "35"}, "pH": 7.4, "reference_cell_content": null, "stirring_spee... | itc | 22823910.json | 50970569 |
50,970,570 | 22,823,910 | Protein mono-ADP-ribosyltransferase PARP14 | {
"smiles": "NC(=O)c1cccc(NC(=O)\\C=C\\C(O)=O)c1"
} | {
"type": "Kd",
"value": 11200,
"relation": "=",
"unit": "nM"
} | Binding affinity at human recombinant ARTD8 expressed in Escherichia coli BL21 (DE3) R3 pRARE cells by isothermal titration calorimetry | [
"main"
] | [] | (66) Origin SR4, 7.0552; Origin Lab Corperation: One Roundhouse Plaza, Northampton, MA 01060, USA. | {"Figure 6 caption": "Figure 6. ITC results showing raw data after integration baseline correction (upper pane) and integrated data and regression (lower pane). N is the number of molecules per binding site, K is the association constant, ΔH is the change in enthalpy, and ΔS is the change in entropy. Error estimates ar... | {"assay_conditions": {"buffer_composition": "50 mM phosphate buffer, 150 mM sodium chloride, 2 mM TCEP", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "250", "subsequent_volume": "1.11", "total_count": "35"}, "pH": 7.4, "reference_cell_content": null, "stirring_spee... | itc | 22823910.json | 50970570 |
50,965,545 | 22,975,593 | Histone-lysine N-methyltransferase EHMT2 | {
"smiles": "COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN"
} | {
"type": "Kd",
"value": 164,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant G9a catalytic domain amino acid 913 to 1193 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 22975593.json | 50965545 |
50,965,544 | 22,975,593 | Histone-lysine N-methyltransferase EHMT1 | {
"smiles": "COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN"
} | {
"type": "Kd",
"value": 136,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant GLP catalytic domain amino acid 951 to 1235 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 22975593.json | 50965544 |
50,961,459 | 23,040,896 | Purine nucleoside phosphorylase | {
"smiles": "OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O"
} | {
"type": "Kd",
"value": 0.023,
"relation": "=",
"unit": "nM"
} | Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 1 caption": "Figure 1. Isothermal calorimetric titrations in 20 mM Hepes buffer pH 7.0 (7.6 for ImmH), 25 °C of the recombinant calf PNP using ligands with one or two features of the transition state. (A) ImmH and 14.2 uM PNP (as a monomer) in the presence of 20 mM phosphate buffer (the positive peaks at the e... | {"assay_conditions": {"buffer_composition": "20 mM Hepes or 20 mM phosphate", "control_method": "Data were corrected by heat connected with addition of the ligand to the buffer; subtraction of the heat of dilution of ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_... | itc | 23040896.json | 50961459 |
50,961,464 | 23,040,896 | Purine nucleoside phosphorylase | {
"smiles": "Nc1nc2cc[nH]c2c(=O)[nH]1"
} | {
"type": "Kd",
"value": 160,
"relation": "=",
"unit": "nM"
} | Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 1 caption": "Figure 1. Isothermal calorimetric titrations in 20 mM Hepes buffer pH 7.0 (7.6 for ImmH), 25 °C of the recombinant calf PNP using ligands with one or two features of the transition state. (A) ImmH and 14.2 uM PNP (as a monomer) in the presence of 20 mM phosphate buffer (the positive peaks at the e... | {"assay_conditions": {"buffer_composition": "20 mM Hepes or 20 mM phosphate", "control_method": "Data were corrected by heat connected with addition of the ligand to the buffer; subtraction of the heat of dilution of ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_... | itc | 23040896.json | 50961464 |
50,961,466 | 23,040,896 | Purine nucleoside phosphorylase | {
"smiles": "Nc1nc2nc[nH]c2c(=O)[nH]1"
} | {
"type": "Kd",
"value": 120,
"relation": "=",
"unit": "nM"
} | Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 1 caption": "Figure 1. Isothermal calorimetric titrations in 20 mM Hepes buffer pH 7.0 (7.6 for ImmH), 25 °C of the recombinant calf PNP using ligands with one or two features of the transition state. (A) ImmH and 14.2 uM PNP (as a monomer) in the presence of 20 mM phosphate buffer (the positive peaks at the e... | {"assay_conditions": {"buffer_composition": "20 mM Hepes or 20 mM phosphate", "control_method": "Data were corrected by heat connected with addition of the ligand to the buffer; subtraction of the heat of dilution of ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_... | itc | 23040896.json | 50961466 |
50,961,467 | 23,040,896 | Purine nucleoside phosphorylase | {
"smiles": "O=c1[nH]cnc2nc[nH]c12"
} | {
"type": "Kd",
"value": 680,
"relation": "=",
"unit": "nM"
} | Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 1 caption": "Figure 1. Isothermal calorimetric titrations in 20 mM Hepes buffer pH 7.0 (7.6 for ImmH), 25 °C of the recombinant calf PNP using ligands with one or two features of the transition state. (A) ImmH and 14.2 uM PNP (as a monomer) in the presence of 20 mM phosphate buffer (the positive peaks at the e... | {"assay_conditions": {"buffer_composition": "20 mM Hepes or 20 mM phosphate", "control_method": "Data were corrected by heat connected with addition of the ligand to the buffer; subtraction of the heat of dilution of ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_... | itc | 23040896.json | 50961467 |
50,961,460 | 23,040,896 | Purine nucleoside phosphorylase | {
"smiles": "Nc1nc2c(CNCCC(F)(F)P(O)(O)=O)c[nH]c2c(=O)[nH]1"
} | {
"type": "Kd",
"value": 3.6,
"relation": "=",
"unit": "nM"
} | Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry/ fluorimetric titration analysis | [] | [] | none | {} | null | itc | 23040896.json | 50961460 |
50,961,461 | 23,040,896 | Purine nucleoside phosphorylase | {
"smiles": "Nc1nc2c(CCCCC(F)(F)P(O)(O)=O)c[nH]c2c(=O)[nH]1"
} | {
"type": "Kd",
"value": 0.1,
"relation": "=",
"unit": "nM"
} | Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry/ fluorimetric titration analysis | [] | [] | none | {} | null | itc | 23040896.json | 50961461 |
50,961,462 | 23,040,896 | Purine nucleoside phosphorylase | {
"smiles": "Nc1nc2n(CCCCC(F)(F)P(O)(O)=O)cnc2c(=O)[nH]1"
} | {
"type": "Kd",
"value": 0.46,
"relation": "=",
"unit": "nM"
} | Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry/ fluorimetric titration analysis | [] | [] | none | {} | null | itc | 23040896.json | 50961462 |
51,039,647 | 23,206,987 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O"
} | {
"type": "Kd",
"value": 2324,
"relation": "=",
"unit": "nM"
} | Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay | [
"main"
] | [] | none | {"Figure 5 caption": "Figure 5. (a) Raw data for titration of 3 and (b) 6d into Mcl-1. Titrations consisted of 12 × 3 uL injections of compound at 300 uM into Mcl-1 (30 uM). Each peak corresponds to one injection. Kd value was calculated from integration of the raw data.", "Figure 5a inset data": "Mcl-1 + 3: N (stoichi... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23206987.json | 51039647 |
51,039,670 | 23,206,987 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CCCCCCNc1c2c3ccc(Oc4ccc(cc4)C(C)C)c4cccc(c2nc1=O)c34"
} | {
"type": "Kd",
"value": 802,
"relation": "=",
"unit": "nM"
} | Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay | [
"main"
] | [] | none | {"Figure 5 caption": "Figure 5. (a) Raw data for titration of 3 and (b) 6d into Mcl-1. Titrations consisted of 12 × 3 uL injections of compound at 300 uM into Mcl-1 (30 uM). Each peak corresponds to one injection. Kd value was calculated from integration of the raw data.", "Figure 5a inset data": "Mcl-1 + 3: N (stoichi... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23206987.json | 51039670 |
51,039,671 | 23,206,987 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "Nc1ccc(Sc2ccc3c4c(NCCCc5ccccc5)c(=O)nc4c4cccc2c34)cc1"
} | {
"type": "Kd",
"value": 105,
"relation": "=",
"unit": "nM"
} | Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay | [
"main"
] | [] | none | {"Figure 5 caption": "Figure 5. (a) Raw data for titration of 3 and (b) 6d into Mcl-1. Titrations consisted of 12 × 3 uL injections of compound at 300 uM into Mcl-1 (30 uM). Each peak corresponds to one injection. Kd value was calculated from integration of the raw data.", "Figure 5a inset data": "Mcl-1 + 3: N (stoichi... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23206987.json | 51039671 |
51,039,672 | 23,206,987 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CCCCNc1c2c3ccc(Sc4ccc(N)cc4)c4cccc(c2nc1=O)c34"
} | {
"type": "Kd",
"value": 512,
"relation": "=",
"unit": "nM"
} | Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay | [
"main"
] | [] | none | {"Figure 5 caption": "Figure 5. (a) Raw data for titration of 3 and (b) 6d into Mcl-1. Titrations consisted of 12 × 3 uL injections of compound at 300 uM into Mcl-1 (30 uM). Each peak corresponds to one injection. Kd value was calculated from integration of the raw data.", "Figure 5a inset data": "Mcl-1 + 3: N (stoichi... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23206987.json | 51039672 |
51,039,673 | 23,206,987 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "O=c1nc2c3cccc4c(ccc(c2c1C#N)c34)N1CCSCC1"
} | {
"type": "Kd",
"value": 954,
"relation": "=",
"unit": "nM"
} | Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay | [
"main"
] | [] | none | {"Figure 5 caption": "Figure 5. (a) Raw data for titration of 3 and (b) 6d into Mcl-1. Titrations consisted of 12 × 3 uL injections of compound at 300 uM into Mcl-1 (30 uM). Each peak corresponds to one injection. Kd value was calculated from integration of the raw data.", "Figure 5a inset data": "Mcl-1 + 3: N (stoichi... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23206987.json | 51039673 |
51,051,057 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CCC(C)(C)c1ccc(Oc2ccc3C(=C(C#N)C#N)C(=O)c4cccc2c34)cc1"
} | {
"type": "Kd",
"value": 1450,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051057 |
51,051,058 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CC(C)c1ccc(Oc2ccc3C(=C(C#N)C#N)C(=O)c4cccc2c34)cc1"
} | {
"type": "Kd",
"value": 3710,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051058 |
51,051,059 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "COc1ccc(Oc2ccc3C(=C(C#N)C#N)C(=O)c4cccc2c34)cc1"
} | {
"type": "Kd",
"value": 4930,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051059 |
51,051,060 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "Clc1ccc(Oc2ccc3C(=C(C#N)C#N)C(=O)c4cccc2c34)cc1"
} | {
"type": "Kd",
"value": 4240,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051060 |
51,051,061 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "O=C(NCc1ccccc1)C(=C\\C=C\\c1ccccc1)\\C#N"
} | {
"type": "Kd",
"value": 160,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051061 |
51,051,062 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "O=C(CC#N)NCc1ccccc1"
} | {
"type": "Kd",
"value": 1580,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051062 |
51,051,063 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CCCNC(=O)CC#N"
} | {
"type": "Kd",
"value": 4280,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051063 |
51,051,064 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CCNC(=O)CC#N"
} | {
"type": "Kd",
"value": 6650,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051064 |
51,051,065 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CNC(=O)CC#N"
} | {
"type": "Kd",
"value": 8270,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051065 |
51,051,066 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "NC(=O)C(=C\\C=C\\c1ccccc1)\\C#N"
} | {
"type": "Kd",
"value": 1060,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051066 |
51,051,067 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "NC(=O)C(=C\\c1ccccc1)\\C#N"
} | {
"type": "Kd",
"value": 2210,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051067 |
51,051,068 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "O=C1C(=C(C#N)C#N)c2cccc3cccc1c23"
} | {
"type": "Kd",
"value": 52250,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051068 |
51,051,069 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "O=c1c2cccc3cccc(c23)c1=O"
} | {
"type": "Kd",
"value": 324690,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051069 |
51,051,070 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "NC(=O)CC#N"
} | {
"type": "Kd",
"value": 13520,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051070 |
51,051,071 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "C1CSCCN1"
} | {
"type": "Kd",
"value": 1000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051071 |
51,051,072 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "O=c1nc2c3cccc4cccc(c2c1C#N)c34"
} | {
"type": "Kd",
"value": 1830,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051072 |
51,051,073 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "O=c1nc2c3cccc4c(ccc(c2c1C#N)c34)N1CCSCC1"
} | {
"type": "Kd",
"value": 960,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051073 |
51,051,074 | 23,220,642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O"
} | {
"type": "Kd",
"value": 2650,
"relation": "=",
"unit": "nM"
} | Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis | [
"main"
] | [] | none | {"Figure 2 caption": "Fig. 2. The binding affinities of 4 and 4g to wild type Mcl-1 and R263A mutant, respectively determined by ITC. Each peak corresponds to one injection. Kd value was calculated from integration of the raw data (Figure S2).", "Section 4.2 Isothermal titration calorimetry": "Isothermal titration calo... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23220642.json | 51051074 |
51,627,608 | 23,292,653 | Lethal(3)malignant brain tumor-like protein 3 | {
"smiles": "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(Nc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2C(=O)N2CCC(N3CCCC3)CC2)cc1"
} | {
"type": "Kd",
"value": 350,
"relation": "=",
"unit": "nM"
} | Binding affinity to L3MBTL3 (unknown origin) by ITC assay | [
"main"
] | [] | none | {"Figure 1 Caption": "(b) ITC analysis of site-directed mutants of L3MBTL3 (3MBT) revealed strong binding of UNC1215 to wild-type protein, but not to domain 2 binding pocket mutant D381A. Domain 1 (D274A) mutant bound to UNC1215 with weaker affinity.", "Results Section": "The IC50 of UNC1215 for L3MBTL3 was 40 nM as de... | {"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 | 23292653.json | 51627608 |
51,043,503 | 23,314,054 | Apoptosis regulator Bcl-2 | {
"smiles": "CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O"
} | {
"type": "Kd",
"value": 4800,
"relation": "=",
"unit": "nM"
} | Binding affinity to Bcl2 (unknown origin) expressed in Escherichia coli BL21 by ITC assay | [
"main"
] | [] | none | {"Figure 3 Caption": "Fig. 3. The binding affinities determined by ITC of 12c to Mcl-1 and Bcl-2 protein, respectively. (a) Raw data for titration of 12c into Mcl-1. (b) Raw data for titration of gossypol into Mcl-1. (c) Raw data for titration of 12c and gossypol respectively into Bcl-2. The upper panels display the ra... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound solution into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": nul... | itc | 23314054.json | 51043503 |
51,043,504 | 23,314,054 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O"
} | {
"type": "Kd",
"value": 2650,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ITC assay | [
"main"
] | [] | none | {"Figure 3 caption": "Fig. 3. The binding affinities determined by ITC of 12c to Mcl-1 and Bcl-2 protein, respectively. (a) Raw data for titration of 12c into Mcl-1. (b) Raw data for titration of gossypol into Mcl-1. (c) Raw data for titration of 12c and gossypol respectively into Bcl-2. The upper panels display the ra... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23314054.json | 51043504 |
51,043,505 | 23,314,054 | Induced myeloid leukemia cell differentiation protein Mcl-1 | {
"smiles": "CC(C)c1ccc(Sc2c[nH]c(=O)c(c2)C(=O)NCc2ccccc2)cc1"
} | {
"type": "Kd",
"value": 980,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ITC assay | [
"main"
] | [] | none | {"Figure 3 caption": "Fig. 3. The binding affinities determined by ITC of 12c to Mcl-1 and Bcl-2 protein, respectively. (a) Raw data for titration of 12c into Mcl-1. (b) Raw data for titration of gossypol into Mcl-1. (c) Raw data for titration of 12c and gossypol respectively into Bcl-2. The upper panels display the ra... | {"assay_conditions": {"buffer_composition": "20 mM Tris, 150 mM NaCl, 1% DMSO", "control_method": "Titration of compound into assay buffer", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "3", "total_count": "12"}, "pH": 8.0, "reference_cell_content": null, "stirr... | itc | 23314054.json | 51043505 |
51,054,291 | 23,394,791 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1ccc(SCCO)cc1"
} | {
"type": "Kd",
"value": 790,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA1 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", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc.,... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate 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_spe... | itc | 23394791.json | 51054291 |
51,054,292 | 23,394,791 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)cc(F)c1F"
} | {
"type": "Kd",
"value": 18,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant CA1 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", "Section 4.3.2 Isothermal titration calorimetry": "Isothermal titration calorimetry (ITC) experiments were performed using ITC200 or VP-ITC instruments (Microcal, Inc.,... | {"assay_conditions": {"buffer_composition": "50 mM sodium phosphate 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_spe... | itc | 23394791.json | 51054292 |
51,054,279 | 23,394,791 | Carbonic anhydrase 12 | {
"smiles": "NS(=O)(=O)c1ccc(SCCO)cc1"
} | {
"type": "Kd",
"value": 1500,
"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 | 51054279 |
51,054,280 | 23,394,791 | Carbonic anhydrase 12 | {
"smiles": "Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 150,
"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 | 51054280 |
51,054,281 | 23,394,791 | Carbonic anhydrase 12 | {
"smiles": "NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO"
} | {
"type": "Kd",
"value": 143,
"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 | 51054281 |
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