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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,334,220 | 25,978,964 | Hematopoietic prostaglandin D synthase | {
"smiles": "OC(=O)c1cnn(c1)-c1ccccc1"
} | {
"type": "Kd",
"value": 140000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry | [
"main"
] | [] | Urade, Y.; Fujimoto, N.; Ujihara, M.; Hayaishi, O. J. Biol. Chem. 1987, 262, 3820. | {"Abstract": "Here we describe the discovery of a novel class of indole inhibitors, identified through focused screening of 42,000 compounds and evaluated using a series of hit validation assays that included fluorescence polarization binding, 1D NMR, ITC and chromogenic enzymatic assays.", "Experimental Section (Refer... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 25978964.json | 50334220 |
50,334,221 | 25,978,964 | Hematopoietic prostaglandin D synthase | {
"smiles": "NC(=O)c1ccc(nc1)-c1cccc(F)c1"
} | {
"type": "Kd",
"value": 800,
"relation": "=",
"unit": "nM"
} | Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry | [
"main"
] | [] | Urade, Y.; Fujimoto, N.; Ujihara, M.; Hayaishi, O. J. Biol. Chem. 1987, 262, 3820. | {"Abstract": "Here we describe the discovery of a novel class of indole inhibitors, identified through focused screening of 42,000 compounds and evaluated using a series of hit validation assays that included fluorescence polarization binding, 1D NMR, ITC and chromogenic enzymatic assays.", "Experimental Section (Refer... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "2", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 25978964.json | 50334221 |
50,469,940 | 26,043,365 | CREB-binding protein | {
"smiles": "CCOc1ccc(cc1NC(=O)c1cccc(c1)C(O)=O)C(C)=O"
} | {
"type": "Kd",
"value": 2000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His-tagged CREBBP expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26043365.json | 50469940 |
50,469,941 | 26,043,365 | CREB-binding protein | {
"smiles": "CCOc1ccc(cc1NC(=O)c1cc(cc(c1)-c1ccoc1)C(O)=O)C(C)=O"
} | {
"type": "Kd",
"value": 300,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His-tagged CREBBP expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26043365.json | 50469941 |
50,469,942 | 26,043,365 | CREB-binding protein | {
"smiles": "CCOc1ccc(cc1NC(=O)c1cc(COC)cc(c1)C(O)=O)C(C)=O"
} | {
"type": "Kd",
"value": 800,
"relation": "=",
"unit": "nM"
} | Binding affinity to human His-tagged CREBBP expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26043365.json | 50469942 |
50,473,138 | 26,061,247 | Peregrin | {
"smiles": "CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1"
} | {
"type": "Kd",
"value": 14,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRPF1 (unknown origin) expressed in Escherichia coli strains BL21 (DE3) cells by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 5 Caption": "Figure 5. ITC data for 8i: (A) release of energy for the titration with TRIM24(PHD-bromo); (B) release of energy for the titration with BRPF1B; (C) integrated binding heats for (PHD-Bromo), Kd = 31 nM; (D) integrated binding heats for BRPF1B, Kd = 14 nM.", "Results Section": "The dual TRIM24/BRPF1... | {"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 | 26061247.json | 50473138 |
50,473,137 | 26,061,247 | Transcription intermediary factor 1-alpha | {
"smiles": "CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)c1"
} | {
"type": "Kd",
"value": 31,
"relation": "=",
"unit": "nM"
} | Binding affinity to recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 5 Caption": "Figure 5. ITC data for 8i: (A) release of energy for the titration with TRIM24(PHD-bromo); (B) release of energy for the titration with BRPF1B; (C) integrated binding heats for (PHD-Bromo), Kd = 31 nM; (D) integrated binding heats for BRPF1B, Kd = 14 nM.", "Results Section": "The dual TRIM24/BRPF1... | {"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 | 26061247.json | 50473137 |
50,412,972 | 26,086,931 | CREB-binding protein | {
"smiles": "COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl"
} | {
"type": "Kd",
"value": 21,
"relation": "=",
"unit": "nM"
} | Binding affinity to human CBP by ITC analysis | [] | [] | none | {} | null | itc | 26086931.json | 50412972 |
50,412,971 | 26,086,931 | Histone acetyltransferase p300 | {
"smiles": "COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl"
} | {
"type": "Kd",
"value": 32,
"relation": "=",
"unit": "nM"
} | Binding affinity to human p300 by ITC analysis | [] | [] | none | {} | null | itc | 26086931.json | 50412971 |
296,650 | 26,158,339 | Cyclin-dependent kinase 2 | {
"smiles": "CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccnc(n4)N"
} | {
"type": "Kd",
"value": 50,
"relation": "=",
"unit": "nM"
} | All ITC experiments were performed using a VP-ITC (Microcal, Northampton, MA) instrument at 10 or 15 °C in 50 mM HEPES, pH 7.5, 300 mM NaCl, and 1 mM DTT, and all protein samples were dialyzed against this buffer in advance. The concentration of the proteins was between 0.1 mM and 0.2 mM, while the ligand was 10 to 15 ... | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. ITC experiments demonstrating binding of inhibitor 1 to wild-type CDK2 and to the C118L/A144C mutant. a) ITC data measured on apo-CDK2. Shown are raw heat effects of each injection as well as normalized binding heats (insert). Wild type CDK2 and the double mutant C118L/A144C are shown in... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 300 mM NaCl, 1 mM DTT", "control_method": null, "injection_parameters": {"duration": null, "first_volume": "2", "spacing": "240", "subsequent_volume": "10", "total_count": "26"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c":... | itc | 26158339.json | 296650 |
296,651 | 26,158,339 | Cyclin-dependent kinase 2 [C118L] | {
"smiles": "CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccnc(n4)N"
} | {
"type": "Kd",
"value": 18.6,
"relation": "=",
"unit": "nM"
} | All ITC experiments were performed using a VP-ITC (Microcal, Northampton, MA) instrument at 10 or 15 °C in 50 mM HEPES, pH 7.5, 300 mM NaCl, and 1 mM DTT, and all protein samples were dialyzed against this buffer in advance. The concentration of the proteins was between 0.1 mM and 0.2 mM, while the ligand was 10 to 15 ... | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. ITC experiments demonstrating binding of inhibitor 1 to wild-type CDK2 and to the C118L/A144C mutant. a) ITC data measured on apo-CDK2. Shown are raw heat effects of each injection as well as normalized binding heats (insert). Wild type CDK2 and the double mutant C118L/A144C are shown in... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 300 mM NaCl, 1 mM DTT", "control_method": null, "injection_parameters": {"duration": null, "first_volume": "2", "spacing": "240", "subsequent_volume": "10", "total_count": "26"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c":... | itc | 26158339.json | 296651 |
296,652 | 26,158,339 | Cyclin-dependent kinase 2 [A144C] | {
"smiles": "CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccnc(n4)N"
} | {
"type": "Kd",
"value": 15.4,
"relation": "=",
"unit": "nM"
} | All ITC experiments were performed using a VP-ITC (Microcal, Northampton, MA) instrument at 10 or 15 °C in 50 mM HEPES, pH 7.5, 300 mM NaCl, and 1 mM DTT, and all protein samples were dialyzed against this buffer in advance. The concentration of the proteins was between 0.1 mM and 0.2 mM, while the ligand was 10 to 15 ... | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. ITC experiments demonstrating binding of inhibitor 1 to wild-type CDK2 and to the C118L/A144C mutant. a) ITC data measured on apo-CDK2. Shown are raw heat effects of each injection as well as normalized binding heats (insert). Wild type CDK2 and the double mutant C118L/A144C are shown in... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 300 mM NaCl, 1 mM DTT", "control_method": null, "injection_parameters": {"duration": null, "first_volume": "2", "spacing": "240", "subsequent_volume": "10", "total_count": "26"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c":... | itc | 26158339.json | 296652 |
296,653 | 26,158,339 | Cyclin-dependent kinase 2 [C118L,A144C] | {
"smiles": "CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccnc(n4)N"
} | {
"type": "Kd",
"value": 9.7,
"relation": "=",
"unit": "nM"
} | All ITC experiments were performed using a VP-ITC (Microcal, Northampton, MA) instrument at 10 or 15 °C in 50 mM HEPES, pH 7.5, 300 mM NaCl, and 1 mM DTT, and all protein samples were dialyzed against this buffer in advance. The concentration of the proteins was between 0.1 mM and 0.2 mM, while the ligand was 10 to 15 ... | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. ITC experiments demonstrating binding of inhibitor 1 to wild-type CDK2 and to the C118L/A144C mutant. a) ITC data measured on apo-CDK2. Shown are raw heat effects of each injection as well as normalized binding heats (insert). Wild type CDK2 and the double mutant C118L/A144C are shown in... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 300 mM NaCl, 1 mM DTT", "control_method": null, "injection_parameters": {"duration": null, "first_volume": "2", "spacing": "240", "subsequent_volume": "10", "total_count": "26"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": null, "temperature_c":... | itc | 26158339.json | 296653 |
306,744 | 26,172,575 | Leucine--tRNA ligase | {
"smiles": "CC[C@H]1O[C@H]([C@H]2O[B-]3(OCc4cc(F)ccc34)OC12)n1cnc2c(N)ncnc12 |r|"
} | {
"type": "Kd",
"value": 700,
"relation": "=",
"unit": "nM"
} | ITC was performed using LeuRS CP1 domain wild-type, K510E mutant, or K510A mutant against AN2690-AMP at 25 °C by an ITC200 system (MicroCal, GE Healthcare). Wildtype protein and mutants were dialyzed against the titration buffer (50 mM HEPES-KOH, 30 mM KCl and 30 mM MgCl2, pH 8.0). Compound AN2690 and AMP were also pre... | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. ITC-derived thermodynamic parameters obtained for the binding of AN2690-AMP to wild-type C. albicans LeuRS and mutants. Error bars represent the standard deviation (<5%) of at least two independent experiments.", "Results section (Page 2279)": "We determined that the KD for binding of AN... | {"assay_conditions": {"buffer_composition": "50 mM HEPES-KOH, 30 mM KCl, 30 mM MgCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "1.5", "total_count": "26"}, "pH": 8.0, "reference_cell_content": null, "stirring_speed": null, "temperatu... | itc | 26172575.json | 306744 |
306,745 | 26,172,575 | Leucine--tRNA ligase [A132I,E138V,K510E,I952T] | {
"smiles": "CC[C@H]1O[C@H]([C@H]2O[B-]3(OCc4cc(F)ccc34)OC12)n1cnc2c(N)ncnc12 |r|"
} | {
"type": "Kd",
"value": 21000,
"relation": "=",
"unit": "nM"
} | ITC was performed using LeuRS CP1 domain wild-type, K510E mutant, or K510A mutant against AN2690-AMP at 25 °C by an ITC200 system (MicroCal, GE Healthcare). Wildtype protein and mutants were dialyzed against the titration buffer (50 mM HEPES-KOH, 30 mM KCl and 30 mM MgCl2, pH 8.0). Compound AN2690 and AMP were also pre... | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. ITC-derived thermodynamic parameters obtained for the binding of AN2690-AMP to wild-type C. albicans LeuRS and mutants. Error bars represent the standard deviation (<5%) of at least two independent experiments.", "Results section (Page 2279)": "We determined that the KD for binding of AN... | {"assay_conditions": {"buffer_composition": "50 mM HEPES-KOH, 30 mM KCl, 30 mM MgCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "1.5", "total_count": "26"}, "pH": 8.0, "reference_cell_content": null, "stirring_speed": null, "temperatu... | itc | 26172575.json | 306745 |
306,746 | 26,172,575 | Leucine--tRNA ligase [A132I,E138V,K510A,I952T] | {
"smiles": "CC[C@H]1O[C@H]([C@H]2O[B-]3(OCc4cc(F)ccc34)OC12)n1cnc2c(N)ncnc12 |r|"
} | {
"type": "Kd",
"value": 46000,
"relation": "=",
"unit": "nM"
} | ITC was performed using LeuRS CP1 domain wild-type, K510E mutant, or K510A mutant against AN2690-AMP at 25 °C by an ITC200 system (MicroCal, GE Healthcare). Wildtype protein and mutants were dialyzed against the titration buffer (50 mM HEPES-KOH, 30 mM KCl and 30 mM MgCl2, pH 8.0). Compound AN2690 and AMP were also pre... | [
"main"
] | [] | none | {"Figure 4 caption": "Figure 4. ITC-derived thermodynamic parameters obtained for the binding of AN2690-AMP to wild-type C. albicans LeuRS and mutants. Error bars represent the standard deviation (<5%) of at least two independent experiments.", "Results section (Page 2279)": "We determined that the KD for binding of AN... | {"assay_conditions": {"buffer_composition": "50 mM HEPES-KOH, 30 mM KCl, 30 mM MgCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "1.5", "total_count": "26"}, "pH": 8.0, "reference_cell_content": null, "stirring_speed": null, "temperatu... | itc | 26172575.json | 306746 |
50,386,658 | 26,181,851 | E3 ubiquitin-protein ligase Mdm2 | {
"smiles": "COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1"
} | {
"type": "Kd",
"value": 2.3,
"relation": "=",
"unit": "nM"
} | Inhibition of human MDM2 L33E mutant (14 to 111 residues) by ITC method | [
"main"
] | [] | none | {"Results Section - Profile and Potency": "To understand the thermodynamic parameters of the interactions in solution, isothermal titration calorimetry (ITC) was carried out using 1 and human MDM2 (using the construct MDM2[14−111;L33E]). The thermodynamic signature is shown in Table 6B. Overall, both the ΔH and −TΔS co... | {"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 | 26181851.json | 50386658 |
50,395,889 | 26,191,363 | Bromodomain-containing protein 4 | {
"smiles": "CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O"
} | {
"type": "Kd",
"value": 37,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4 (unknown origin) by isothermal titration calorimetry assay | [] | [] | none | {} | null | itc | 26191363.json | 50395889 |
50,380,907 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1cc(Br)cc(c1)[C@@H]1C[C@H](c2cccc(Br)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 2000,
"relation": "=",
"unit": "nM"
} | Binding affinity to His6-Gbeta1-fused HIF-2alpha PAS-B domain S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380907 |
50,380,908 | 26,226,049 | Hypoxia-inducible factor 1-alpha | {
"smiles": "Fc1cc(Br)cc(c1)[C@@H]1C[C@H](c2cccc(Br)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 5000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type GST-fused HIF-1alpha PAS-B domain (238 to 349) (unknown origin) expressed in Escherichia coli assessed as compound-protein complex formation by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380908 |
50,380,261 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1c(Cl)cccc1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 38,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380261 |
50,380,262 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1ccc(F)c(C2CC(Nc3nnnn23)c2cccc(Br)c2)c1F"
} | {
"type": "Kd",
"value": 393,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380262 |
50,380,263 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1ccc(Br)c(Cl)c1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 411,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380263 |
50,380,264 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1ccc(Cl)c(F)c1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 85,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380264 |
50,380,265 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1c(Cl)ccc(Cl)c1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 194,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380265 |
50,380,266 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1ccc(Br)c(F)c1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 49,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380266 |
50,380,267 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1c(Br)ccc(Br)c1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 240,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380267 |
50,380,268 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1c(Br)ccc(Cl)c1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 85,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380268 |
50,380,269 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1cc(Br)cc(c1)C1CC(c2ccccc2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 216,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380269 |
50,380,270 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1cc(Br)cc(c1)C1CC(c2cccc(Br)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 28,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380270 |
50,380,271 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)[C@@H]1C[C@H](c2ccccc2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 487,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380271 |
50,380,272 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)[C@H]1C[C@@H](c2ccccc2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380272 |
50,380,273 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Ic1cccc(c1)[C@@H]1C[C@H](c2ccccc2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 1239,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380273 |
50,380,274 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Ic1cccc(c1)[C@H]1C[C@@H](c2ccccc2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380274 |
50,380,275 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)[C@@H]1C[C@H](c2ccccc2Br)n2nnnc2N1"
} | {
"type": "Kd",
"value": 360,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380275 |
50,380,276 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)[C@H]1C[C@@H](c2ccccc2Br)n2nnnc2N1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380276 |
50,380,277 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Clc1ccccc1[C@H]1C[C@H](Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 294,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380277 |
50,380,278 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Clc1ccccc1[C@@H]1C[C@@H](Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380278 |
50,380,279 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)[C@@H]1C[C@H](c2cccc(Br)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 63,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380279 |
50,380,280 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)[C@H]1C[C@@H](c2cccc(Br)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380280 |
50,380,281 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)[C@@H]1C[C@H](c2cccc(I)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 109,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380281 |
50,380,282 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)[C@H]1C[C@@H](c2cccc(I)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380282 |
50,380,283 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Clc1ccc(Br)cc1[C@H]1C[C@H](Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 125,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380283 |
50,380,284 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Clc1ccc(Br)cc1[C@@H]1C[C@@H](Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380284 |
50,380,285 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1ccc(Br)c(F)c1[C@H]1C[C@H](Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 34,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380285 |
50,380,286 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1ccc(Br)c(F)c1[C@@H]1C[C@@H](Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380286 |
50,380,287 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1cc(Br)cc(c1)[C@@H]1C[C@H](c2ccccc2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 165,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380287 |
50,380,288 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1cc(Br)cc(c1)[C@H]1C[C@@H](c2ccccc2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380288 |
50,380,289 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1cc(Br)cc(c1)[C@@H]1C[C@H](c2cccc(Br)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 23,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380289 |
50,380,290 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1cc(Br)cc(c1)[C@H]1C[C@@H](c2cccc(Br)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380290 |
50,380,291 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)C1CC(c2ccccc2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 883,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380291 |
50,380,292 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "C1C(Nc2nnnn2C1c1ccccc1)c1ccccc1"
} | {
"type": "Kd",
"value": 2000,
"relation": ">",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380292 |
50,380,293 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "CC(C)CC1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 1170,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380293 |
50,380,294 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Ic1cccc(c1)C1CC(c2ccccc2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 1410,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380294 |
50,380,296 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)C1CC(c2ccccc2I)n2nnnc2N1"
} | {
"type": "Kd",
"value": 766,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380296 |
50,380,338 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1ccccc1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 327,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380338 |
50,380,362 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)C1CC(c2ccccc2Br)n2nnnc2N1"
} | {
"type": "Kd",
"value": 400,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380362 |
50,380,370 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Clc1ccccc1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 361,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380370 |
50,380,382 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Clc1ccccc1C1CC(Nc2nnnn12)c1cccc(I)c1"
} | {
"type": "Kd",
"value": 837,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380382 |
50,380,401 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Clc1cccc(c1)C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 116,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380401 |
50,380,909 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)C1CC(c2cccc(Br)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 70,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380909 |
50,380,910 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Brc1cccc(c1)C1CC(c2cccc(I)c2)n2nnnc2N1"
} | {
"type": "Kd",
"value": 103,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380910 |
50,380,911 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Fc1ccc(I)cc1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 159,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380911 |
50,380,912 | 26,226,049 | Endothelial PAS domain-containing protein 1 | {
"smiles": "Clc1ccc(Br)cc1C1CC(Nc2nnnn12)c1cccc(Br)c1"
} | {
"type": "Kd",
"value": 126,
"relation": "=",
"unit": "nM"
} | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis | [] | [] | none | {} | null | itc | 26226049.json | 50380912 |
50,886,184 | 26,261,308 | Histone acetyltransferase p300 | {
"smiles": "COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl"
} | {
"type": "Kd",
"value": 31847134,
"relation": "=",
"unit": "nM"
} | Reverse ITC (compound as receptor). Domain start/stop: A1040-S1171 | [] | [] | none | {} | null | itc | 26261308.json | 50886184 |
50,409,524 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)OC[C@@H]3CNC[C@@H](O3)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.324,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409524 |
50,409,525 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc45)[C@](C)(O)[C@@H]3O)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.769,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409525 |
50,409,526 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)OC[C@H]3O[C@H]([C@@H](F)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.153,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409526 |
50,409,527 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)NC[C@H]3O[C@H]([C@H](F)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.614,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409527 |
50,409,528 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)NC[C@H]3O[C@H]([C@@H](N=[N+]=[N-])[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.027,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409528 |
50,409,529 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)NC[C@H]3O[C@H]([C@H](N)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.627,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409529 |
50,409,530 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)NC[C@H]3O[C@H]([C@H](N=[N+]=[N-])[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.933,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409530 |
50,409,531 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)NC[C@@H]3CC[C@@H](C3)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.54,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409531 |
50,409,532 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)NC[C@H]3C[C@H](C=C3)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 2.1,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409532 |
50,409,533 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)NC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.753,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409533 |
50,409,534 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O"
} | {
"type": "Kd",
"value": 0.865,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409534 |
50,409,535 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)NC[C@@H]3C[C@@H](O)[C@@H](O3)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.592,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409535 |
50,409,536 | 26,299,766 | Biotin--[biotin carboxyl-carrier protein] ligase | {
"smiles": "[H][C@]12CS[C@@H](CCCCC(=O)[N-]S(=O)(=O)NCCOCn3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2"
} | {
"type": "Kd",
"value": 0.315,
"relation": "=",
"unit": "nM"
} | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | [
"main",
"supplementary"
] | [
"main"
] | none | {"Figure S1 caption": "Figure S1: Raw isothermal titration calorimetry (ITC) data of Bio-AMS (14). A) Three independent direct binding experiments of Bio-AMS (100 uM) and MtBPL (10 uM). B) Three independent competitive experiments with Biotin (100 uM), Bio-AMS (100 uM) and MtBPL (10 uM).", "Figure S10 caption": "Figure... | {"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 | 26299766.json | 50409536 |
50,407,224 | 26,314,339 | Alpha-ketoglutarate-dependent dioxygenase FTO | {
"smiles": "Oc1cc(O)c(NC(=O)C2(CCC2)c2ccccc2)cc1Cl"
} | {
"type": "Kd",
"value": 13000,
"relation": "=",
"unit": "nM"
} | Binding affinity to FTO (unknown origin) (31 to 505 residues) expressed in Escherichia coli BL21 (DE3) by ITC method | [
"main"
] | [] | none | {"Figure 2 Caption": "Figure 2. Measurement of the binding affinity between FTO and compound 1a by isothermal titration calorimetry (ITC). Data fitting revealed a binding dissociation constant of ~13 uM between compound 1a and FTO.", "Figure 2 Data Box": "Data: A500uM7052_NDH Model: OneSites Chi^2/DoF = 565.0 N 0.904 ±... | {"assay_conditions": {"buffer_composition": "25 mM HEPES, 100 mM NaCl, 10 mM β-mercaptoethanol, 10% DMSO", "control_method": "Titration of ligand into buffer without protein", "injection_parameters": {"duration": null, "first_volume": "0.4", "spacing": "150", "subsequent_volume": "2", "total_count": null}, "pH": 7.5, "... | itc | 26314339.json | 50407224 |
50,422,178 | 26,331,194 | Retinoic acid receptor RXR-alpha | {
"smiles": "C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C(\\C)=C\\C(O)=O"
} | {
"type": "Kd",
"value": 1810,
"relation": "=",
"unit": "nM"
} | Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay | [
"main"
] | [] | (4) Muccio, D. D.; Brouillette, W. J.; Breitman, T. R.; Taimi, M.; Emanuel, P. D.; Zhang, X.; Chen, G.; Sani, B. P.; Venepally, P.; Reddy, L.; Alam, M.; Simpson-Herren, L.; Hill, D. L. Conformationally defined retinoic acid analogues. 4. Potential new agents for acute promyelocytic and juvenile myelomonocytic leukemias... | {"Experimental Section": "Isothermal Titration Calorimetry of GRIP-1 Binding to holo-hRXRα-LBD. A Microcal VP-Isothermal titration calorimeter (Microcal, Northampton, NJ) was used to measure binding of the GRIP-1 coactivator peptide to holo-hRXRα-LBD homodimers as described previously.4 Each titration experiment consis... | {"assay_conditions": {"buffer_composition": "10 mM Tris, 50 mM NaCl, 0.5 mM EDTA, 2 mM DTT", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "30"}, "pH": 8.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 26331194.json | 50422178 |
50,422,179 | 26,331,194 | Retinoic acid receptor RXR-alpha | {
"smiles": "Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C"
} | {
"type": "Kd",
"value": 1590,
"relation": "=",
"unit": "nM"
} | Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay | [
"main"
] | [] | (4) Muccio, D. D.; Brouillette, W. J.; Breitman, T. R.; Taimi, M.; Emanuel, P. D.; Zhang, X.; Chen, G.; Sani, B. P.; Venepally, P.; Reddy, L.; Alam, M.; Simpson-Herren, L.; Hill, D. L. Conformationally defined retinoic acid analogues. 4. Potential new agents for acute promyelocytic and juvenile myelomonocytic leukemias... | {"Experimental Section": "Isothermal Titration Calorimetry of GRIP-1 Binding to holo-hRXRα-LBD. A Microcal VP-Isothermal titration calorimeter (Microcal, Northampton, NJ) was used to measure binding of the GRIP-1 coactivator peptide to holo-hRXRα-LBD homodimers as described previously.4 Each titration experiment consis... | {"assay_conditions": {"buffer_composition": "10 mM Tris, 50 mM NaCl, 0.5 mM EDTA, 2 mM DTT", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "30"}, "pH": 8.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 26331194.json | 50422179 |
50,422,180 | 26,331,194 | Retinoic acid receptor RXR-alpha | {
"smiles": "C/C(/C=C/C=C(/C)\\C=C1/CCCc2ccccc12)=C\\C(O)=O"
} | {
"type": "Kd",
"value": 1330,
"relation": "=",
"unit": "nM"
} | Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay | [
"main"
] | [] | (4) Muccio, D. D.; Brouillette, W. J.; Breitman, T. R.; Taimi, M.; Emanuel, P. D.; Zhang, X.; Chen, G.; Sani, B. P.; Venepally, P.; Reddy, L.; Alam, M.; Simpson-Herren, L.; Hill, D. L. Conformationally defined retinoic acid analogues. 4. Potential new agents for acute promyelocytic and juvenile myelomonocytic leukemias... | {"Experimental Section": "Isothermal Titration Calorimetry of GRIP-1 Binding to holo-hRXRα-LBD. A Microcal VP-Isothermal titration calorimeter (Microcal, Northampton, NJ) was used to measure binding of the GRIP-1 coactivator peptide to holo-hRXRα-LBD homodimers as described previously.4 Each titration experiment consis... | {"assay_conditions": {"buffer_composition": "10 mM Tris, 50 mM NaCl, 0.5 mM EDTA, 2 mM DTT", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "30"}, "pH": 8.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 26331194.json | 50422180 |
50,422,181 | 26,331,194 | Retinoic acid receptor RXR-alpha | {
"smiles": "CC(C)CCC1=C(CCC\\C1=C/C(/C)=C\\C=C\\C(\\C)=C\\C(O)=O)C(C)C"
} | {
"type": "Kd",
"value": 1210,
"relation": "=",
"unit": "nM"
} | Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay | [
"main"
] | [] | (4) Muccio, D. D.; Brouillette, W. J.; Breitman, T. R.; Taimi, M.; Emanuel, P. D.; Zhang, X.; Chen, G.; Sani, B. P.; Venepally, P.; Reddy, L.; Alam, M.; Simpson-Herren, L.; Hill, D. L. Conformationally defined retinoic acid analogues. 4. Potential new agents for acute promyelocytic and juvenile myelomonocytic leukemias... | {"Experimental Section": "Isothermal Titration Calorimetry of GRIP-1 Binding to holo-hRXRα-LBD. A Microcal VP-Isothermal titration calorimeter (Microcal, Northampton, NJ) was used to measure binding of the GRIP-1 coactivator peptide to holo-hRXRα-LBD homodimers as described previously.4 Each titration experiment consis... | {"assay_conditions": {"buffer_composition": "10 mM Tris, 50 mM NaCl, 0.5 mM EDTA, 2 mM DTT", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "30"}, "pH": 8.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 26331194.json | 50422181 |
50,422,182 | 26,331,194 | Retinoic acid receptor RXR-alpha | {
"smiles": "CC(C)CCC1=C(CCC\\C1=C/C(/C)=C\\C=C\\C(\\C)=C\\C(O)=O)c1ccccc1"
} | {
"type": "Kd",
"value": 470,
"relation": "=",
"unit": "nM"
} | Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay | [
"main"
] | [] | (4) Muccio, D. D.; Brouillette, W. J.; Breitman, T. R.; Taimi, M.; Emanuel, P. D.; Zhang, X.; Chen, G.; Sani, B. P.; Venepally, P.; Reddy, L.; Alam, M.; Simpson-Herren, L.; Hill, D. L. Conformationally defined retinoic acid analogues. 4. Potential new agents for acute promyelocytic and juvenile myelomonocytic leukemias... | {"Experimental Section": "Isothermal Titration Calorimetry of GRIP-1 Binding to holo-hRXRα-LBD. A Microcal VP-Isothermal titration calorimeter (Microcal, Northampton, NJ) was used to measure binding of the GRIP-1 coactivator peptide to holo-hRXRα-LBD homodimers as described previously.4 Each titration experiment consis... | {"assay_conditions": {"buffer_composition": "10 mM Tris, 50 mM NaCl, 0.5 mM EDTA, 2 mM DTT", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "30"}, "pH": 8.0, "reference_cell_content": null, "stirring_speed": null, "tempe... | itc | 26331194.json | 50422182 |
50,470,091 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "COC(=O)CC1N=C(c2cc(OC)ccc2-n2c(C)nnc12)c1cccc2[nH]ccc12"
} | {
"type": "Kd",
"value": 780,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged BRD2 bromodomain 1 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [
"main",
"supplementary"
] | [
"main"
] | none | {"Data Analysis": "Data Analysis: All the data was fitted to a single binding site model using the Microcal LLC ITC200 Origin software provided by the manufacturer to yield enthalpies of binding (ΔH) and binding constants (Ka). Further thermodynamical parameters were calculated from these values (changes in entropy ΔS,... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": null, "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "120", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": "1000", "temperature_c": "15"}, ... | itc | 26367539.json | 50470091 |
50,470,092 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 1470,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged BRD2 bromodomain 1 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [
"main",
"supplementary"
] | [
"main"
] | none | {"Data Analysis": "Data Analysis: All the data was fitted to a single binding site model using the Microcal LLC ITC200 Origin software provided by the manufacturer to yield enthalpies of binding (ΔH) and binding constants (Ka). Further thermodynamical parameters were calculated from these values (changes in entropy ΔS,... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": null, "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "120", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": "1000", "temperature_c": "15"}, ... | itc | 26367539.json | 50470092 |
50,470,089 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "COC(=O)CC1N=C(c2cc(OC)ccc2-n2c(C)nnc12)c1cccc2[nH]ccc12"
} | {
"type": "Kd",
"value": 45,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged BRD2 bromodomain 2 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470089 |
50,470,090 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 300,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged BRD2 bromodomain 2 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470090 |
50,470,088 | 26,367,539 | Bromodomain-containing protein 4 | {
"smiles": "COC(=O)CC1N=C(c2cc(OC)ccc2-n2c(C)nnc12)c1cccc2[nH]ccc12"
} | {
"type": "Kd",
"value": 520,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470088 |
50,470,087 | 26,367,539 | Bromodomain-containing protein 4 | {
"smiles": "COC(=O)CC1N=C(c2cc(OC)ccc2-n2c(C)nnc12)c1cccc2[nH]ccc12"
} | {
"type": "Kd",
"value": 50,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged BRD4 bromodomain 2 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470087 |
50,470,084 | 26,367,539 | Bromodomain-containing protein 4 | {
"smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 95,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged-BRD4 bromodomain 1 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470084 |
50,470,083 | 26,367,539 | Bromodomain-containing protein 4 | {
"smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 65,
"relation": "=",
"unit": "nM"
} | Binding affinity to N-terminal His6-tagged-BRD4 bromodomain 2 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470083 |
50,470,086 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 230,
"relation": "=",
"unit": "nM"
} | Binding affinity to full length N-terminal His6-tagged-BRD2 bromodomain 1 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [
"main",
"supplementary"
] | [
"main"
] | none | {"Data Analysis": "Data Analysis: All the data was fitted to a single binding site model using the Microcal LLC ITC200 Origin software provided by the manufacturer to yield enthalpies of binding (ΔH) and binding constants (Ka). Further thermodynamical parameters were calculated from these values (changes in entropy ΔS,... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": null, "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "120", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": "1000", "temperature_c": "15"}, ... | itc | 26367539.json | 50470086 |
50,470,085 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to full length N-terminal His6-tagged-BRD2 bromodomain 2 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry | [
"main",
"supplementary"
] | [
"main"
] | none | {"Data Analysis": "Data Analysis: All the data was fitted to a single binding site model using the Microcal LLC ITC200 Origin software provided by the manufacturer to yield enthalpies of binding (ΔH) and binding constants (Ka). Further thermodynamical parameters were calculated from these values (changes in entropy ΔS,... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": null, "injection_parameters": {"duration": "0.8", "first_volume": "0.4", "spacing": "120", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": "1000", "temperature_c": "15"}... | itc | 26367539.json | 50470085 |
50,470,074 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1"
} | {
"type": "Kd",
"value": 16900,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD2 bromodomain 1 by isothermal titration calorimetry | [
"main",
"supplementary"
] | [
"main"
] | Reference 27 not found in bibliography | {"Data Analysis": "Data Analysis: All the data was fitted to a single binding site model using the Microcal LLC ITC200 Origin software provided by the manufacturer to yield enthalpies of binding (ΔH) and binding constants (Ka). Further thermodynamical parameters were calculated from these values (changes in entropy ΔS,... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": null, "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "120", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": "1000", "temperature_c": "15"}, ... | itc | 26367539.json | 50470074 |
50,470,078 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1"
} | {
"type": "Kd",
"value": 5800,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry | [
"main",
"supplementary"
] | [
"main"
] | Reference 27 not found in bibliography | {"Data Analysis": "Data Analysis: All the data was fitted to a single binding site model using the Microcal LLC ITC200 Origin software provided by the manufacturer to yield enthalpies of binding (ΔH) and binding constants (Ka). Further thermodynamical parameters were calculated from these values (changes in entropy ΔS,... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": null, "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "120", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": "1000", "temperature_c": "15"}, ... | itc | 26367539.json | 50470078 |
50,470,073 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1"
} | {
"type": "Kd",
"value": 206,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD2 bromodomain 2 by isothermal titration calorimetry | [
"main",
"supplementary"
] | [
"main"
] | none | {"Data Analysis": "All the data was fitted to a single binding site model using the Microcal LLC ITC200 Origin software provided by the manufacturer to yield enthalpies of binding (ΔH) and binding constants (Ka). Further thermodynamical parameters were calculated from these values (changes in entropy ΔS, changes in fre... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": null, "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "120", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": "1000", "temperature_c": "15"}, ... | itc | 26367539.json | 50470073 |
50,470,077 | 26,367,539 | Bromodomain-containing protein 2 | {
"smiles": "COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1"
} | {
"type": "Kd",
"value": 250,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry | [
"main",
"supplementary"
] | [
"main"
] | none | {"Data Analysis": "Data Analysis: All the data was fitted to a single binding site model using the Microcal LLC ITC200 Origin software provided by the manufacturer to yield enthalpies of binding (ΔH) and binding constants (Ka). Further thermodynamical parameters were calculated from these values (changes in entropy ΔS,... | {"assay_conditions": {"buffer_composition": "20 mM HEPES, 100 mM NaCl", "control_method": null, "injection_parameters": {"duration": "4", "first_volume": "0.4", "spacing": "120", "subsequent_volume": "2", "total_count": "20"}, "pH": 7.5, "reference_cell_content": null, "stirring_speed": "1000", "temperature_c": "15"}, ... | itc | 26367539.json | 50470077 |
50,470,072 | 26,367,539 | Bromodomain-containing protein 4 | {
"smiles": "COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1"
} | {
"type": "Kd",
"value": 8930,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD4 bromodomain 1 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470072 |
50,470,076 | 26,367,539 | Bromodomain-containing protein 4 | {
"smiles": "COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1"
} | {
"type": "Kd",
"value": 1100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 26367539.json | 50470076 |
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