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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,654,962 | 21,795,054 | Prothrombin | {
"smiles": "Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O... | {
"type": "Kd",
"value": 37,
"relation": "=",
"unit": "nM"
} | Binding affinity to thrombin at 37 degC by isothermal titration calorimetry | [
"main"
] | [] | 32. Henriksen, J. R.; Andresen, T. L.; Feldborg, L. N.; Duelund, L.; Ipsen, J. H. Biophys. J. 2010, 98, 2199. | {"Figure 3 caption": "Figure 3. ITC binding affinity study of thrombin and aptamer conducted at 37 °C (a) examples of ITC heat traces of 100 uM aptamer (ON1, ON2 and ON3) titrated into 5 uM thrombin (b) the corresponding heat of reaction. The data was analyzed using a single site binding model and the best fits are giv... | {"assay_conditions": {"buffer_composition": "10 mM phosphate buffered saline (138 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4, 1.76 mM KH2PO4)", "control_method": "The heat of dilution was measured by injecting 100 uM aptamer into buffer and was subsequently subtracted in the data analysis", "injection_parameters": {"duration":... | itc | 21795054.json | 50654962 |
50,654,963 | 21,795,054 | Prothrombin | {
"smiles": "Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@@H]2C[C@@H](OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3... | {
"type": "Kd",
"value": 1500,
"relation": "=",
"unit": "nM"
} | Binding affinity to thrombin at 37 degC by isothermal titration calorimetry | [
"main"
] | [] | 32. Henriksen, J. R.; Andresen, T. L.; Feldborg, L. N.; Duelund, L.; Ipsen, J. H. Biophys. J. 2010, 98, 2199. | {"Figure 3 caption": "Figure 3. ITC binding affinity study of thrombin and aptamer conducted at 37 °C (a) examples of ITC heat traces of 100 uM aptamer (ON1, ON2 and ON3) titrated into 5 uM thrombin (b) the corresponding heat of reaction. The data was analyzed using a single site binding model and the best fits are giv... | {"assay_conditions": {"buffer_composition": "10 mM phosphate buffered saline (138 mM NaCl, 2.7 mM KCl, 10 mM Na2HPO4, 1.76 mM KH2PO4)", "control_method": "The heat of dilution was measured by injecting 100 uM aptamer into buffer and was subsequently subtracted in the data analysis", "injection_parameters": {"duration":... | itc | 21795054.json | 50654963 |
200,521 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 6100,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200521 |
200,522 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 8200,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200522 |
200,523 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 11400,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200523 |
200,524 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 16600,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200524 |
200,525 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 26700,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200525 |
200,526 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 700,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200526 |
200,527 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 800,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200527 |
200,528 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 1100,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200528 |
200,529 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 1600,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200529 |
200,530 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 2500,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200530 |
200,531 | 21,914,812 | Phosphoethanolamine N-methyltransferase 2 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 2000,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200531 |
200,532 | 21,914,812 | Phosphoethanolamine N-methyltransferase 2 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 2500,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200532 |
200,533 | 21,914,812 | Phosphoethanolamine N-methyltransferase 2 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 3000,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200533 |
200,534 | 21,914,812 | Phosphoethanolamine N-methyltransferase 2 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 4200,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200534 |
200,535 | 21,914,812 | Phosphoethanolamine N-methyltransferase 2 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 5400,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200535 |
200,536 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 47200,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200536 |
200,537 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 19100,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200537 |
200,538 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 10700,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200538 |
200,539 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12"
} | {
"type": "Kd",
"value": 5800,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200539 |
200,540 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 2900,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200540 |
200,541 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 2200,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200541 |
200,542 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 1300,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200542 |
200,543 | 21,914,812 | Phosphoethanolamine N-methyltransferase 1 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 900,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200543 |
200,544 | 21,914,812 | Phosphoethanolamine N-methyltransferase 2 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 8600,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200544 |
200,545 | 21,914,812 | Phosphoethanolamine N-methyltransferase 2 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 6000,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200545 |
200,546 | 21,914,812 | Phosphoethanolamine N-methyltransferase 2 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 9300,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200546 |
200,547 | 21,914,812 | Phosphoethanolamine N-methyltransferase 2 | {
"smiles": "N[C@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|"
} | {
"type": "Kd",
"value": 6100,
"relation": "=",
"unit": "nM"
} | For standard ITC analysis of ligand binding, proteins were dialyzed overnight in 25 mm Hepes (pH 7.5), 100 mm NaCl, 5 mm -mercaptoethanol, and 5% glycerol at 4 °C. Ligands (i.e. AdoMet, AdoCys, pEA, and pCho) were prepared in the same buffer. AdoMet and AdoCys concentrations were determined spectrophotometrically (... | [] | [] | none | {} | null | itc | 21914812.json | 200547 |
50,699,064 | 21,963,115 | Peptidyl-prolyl cis-trans isomerase A | {
"smiles": "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C"
} | {
"type": "Kd",
"value": 7.6,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant cyclophilin-A by isothermal titration calorimetry assay | [
"main"
] | [] | [23] X. Pang, M. Zhang, L. Zhou, F. Xie, H. Lu, W. He, J. Jiang, L. Yu, X. Zhang, Discovery of a potent peptidic cyclophilin A inhibitor Trp-Gly-Pro, Eur. J. Med. Chem. 46 (2011) 1701–1705. [24] M.A. Wear, M.D. Walkinshaw, Thermodynamics of the cyclophilin-A/cyclosporin-A interaction: a direct comparison of parameters ... | {"Figure 1 Caption": "Fig. 1. Representative isothermal titration calorimetry of CsA (A) and Trp-Gly-Pro (B) with CypA in 10 mM HEPES buffer pH 7.5, 100 mM NaCl at 20 °C. For the CsA experiment each peak corresponds to the injection of 15 ul of 100 uM cyclophilin into the titration cell containing 10 uM CsA. For the tr... | {"assay_conditions": {"buffer_composition": "10 mM HEPES, 100 mM NaCl", "control_method": "Reference titration of buffer versus buffer, CypA versus buffer and peptide versus buffer were separately obtained and subtracted from the thermogram of the sample titrations", "injection_parameters": {"duration": null, "first_vo... | itc | 21963115.json | 50699064 |
50,977,921 | 22,081,932 | Peroxisome proliferator-activated receptor gamma | {
"smiles": "CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1"
} | {
"type": "Kd",
"value": 120,
"relation": "=",
"unit": "nM"
} | Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC experiments were performed at 25 °C using a MicroCal ITC200 microcalorimeter (MicroCal Inc., Northampton, MA, USA). PPARγ was extensively dialyzed against the buffer of choice (Hepes 20 mM, pH 8.0, TCEP 1 mM, or Tris-HCl ... | {"assay_conditions": {"buffer_composition": "20 mM Hepes, 1 mM TCEP or 20 mM Tris-HCl, 1 mM TCEP", "control_method": "Reference titrations of ligands into buffer were used to correct for heats of dilutions", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "2", "to... | itc | 22081932.json | 50977921 |
50,977,922 | 22,081,932 | Peroxisome proliferator-activated receptor gamma | {
"smiles": "CCCCCCCN(CCc1ccc(OCC([O-])=O)cc1)c1nc2ccccc2o1"
} | {
"type": "Kd",
"value": 7700,
"relation": "=",
"unit": "nM"
} | Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC experiments were performed at 25 °C using a MicroCal ITC200 microcalorimeter (MicroCal Inc., Northampton, MA, USA). PPARγ was extensively dialyzed against the buffer of choice (Hepes 20 mM, pH 8.0, TCEP 1 mM, or Tris-HCl ... | {"assay_conditions": {"buffer_composition": "20 mM Hepes, 1 mM TCEP or 20 mM Tris-HCl, 1 mM TCEP", "control_method": "Reference titrations of ligands into buffer were used to correct for heats of dilutions", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "2", "to... | itc | 22081932.json | 50977922 |
50,977,923 | 22,081,932 | Peroxisome proliferator-activated receptor gamma | {
"smiles": "CCCCCCCN(CCc1ccc(O[C@@H](C)C([O-])=O)cc1)c1nc2ccccc2o1"
} | {
"type": "Kd",
"value": 3300,
"relation": "=",
"unit": "nM"
} | Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC experiments were performed at 25 °C using a MicroCal ITC200 microcalorimeter (MicroCal Inc., Northampton, MA, USA). PPARγ was extensively dialyzed against the buffer of choice (Hepes 20 mM, pH 8.0, TCEP 1 mM, or Tris-HCl ... | {"assay_conditions": {"buffer_composition": "20 mM Hepes, 1 mM TCEP or 20 mM Tris-HCl, 1 mM TCEP", "control_method": "Reference titrations of ligands into buffer were used to correct for heats of dilutions", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "2", "to... | itc | 22081932.json | 50977923 |
50,977,924 | 22,081,932 | Peroxisome proliferator-activated receptor gamma | {
"smiles": "CCCCCCCN(CCc1ccc(O[C@H](C)C([O-])=O)cc1)c1nc2ccccc2o1"
} | {
"type": "Kd",
"value": 1500,
"relation": "=",
"unit": "nM"
} | Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC experiments were performed at 25 °C using a MicroCal ITC200 microcalorimeter (MicroCal Inc., Northampton, MA, USA). PPARγ was extensively dialyzed against the buffer of choice (Hepes 20 mM, pH 8.0, TCEP 1 mM, or Tris-HCl ... | {"assay_conditions": {"buffer_composition": "20 mM Hepes, 1 mM TCEP or 20 mM Tris-HCl, 1 mM TCEP", "control_method": "Reference titrations of ligands into buffer were used to correct for heats of dilutions", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "2", "to... | itc | 22081932.json | 50977924 |
50,977,925 | 22,081,932 | Peroxisome proliferator-activated receptor gamma | {
"smiles": "CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c1nc2ccccc2o1"
} | {
"type": "Kd",
"value": 4500,
"relation": "=",
"unit": "nM"
} | Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC experiments were performed at 25 °C using a MicroCal ITC200 microcalorimeter (MicroCal Inc., Northampton, MA, USA). PPARγ was extensively dialyzed against the buffer of choice (Hepes 20 mM, pH 8.0, TCEP 1 mM, or Tris-HCl ... | {"assay_conditions": {"buffer_composition": "20 mM Hepes, 1 mM TCEP or 20 mM Tris-HCl, 1 mM TCEP", "control_method": "Reference titrations of ligands into buffer were used to correct for heats of dilutions", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "2", "to... | itc | 22081932.json | 50977925 |
50,977,926 | 22,081,932 | Peroxisome proliferator-activated receptor gamma | {
"smiles": "CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1"
} | {
"type": "Kd",
"value": 2000,
"relation": "=",
"unit": "nM"
} | Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC experiments were performed at 25 °C using a MicroCal ITC200 microcalorimeter (MicroCal Inc., Northampton, MA, USA). PPARγ was extensively dialyzed against the buffer of choice (Hepes 20 mM, pH 8.0, TCEP 1 mM, or Tris-HCl ... | {"assay_conditions": {"buffer_composition": "20 mM Hepes, 1 mM TCEP or 20 mM Tris-HCl, 1 mM TCEP", "control_method": "Reference titrations of ligands into buffer were used to correct for heats of dilutions", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "2", "to... | itc | 22081932.json | 50977926 |
50,977,927 | 22,081,932 | Peroxisome proliferator-activated receptor gamma | {
"smiles": "CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1"
} | {
"type": "Kd",
"value": 270,
"relation": "=",
"unit": "nM"
} | Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry | [
"main"
] | [] | none | {"Experimental Section - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry. ITC experiments were performed at 25 °C using a MicroCal ITC200 microcalorimeter (MicroCal Inc., Northampton, MA, USA). PPARγ was extensively dialyzed against the buffer of choice (Hepes 20 mM, pH 8.0, TCEP 1 mM, or Tris-HCl ... | {"assay_conditions": {"buffer_composition": "20 mM Hepes, 1 mM TCEP or 20 mM Tris-HCl, 1 mM TCEP", "control_method": "Reference titrations of ligands into buffer were used to correct for heats of dilutions", "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "2", "to... | itc | 22081932.json | 50977927 |
393,775 | 22,087,650 | Heme-binding protein A | {
"smiles": "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O"
} | {
"type": "Kd",
"value": 330,
"relation": "=",
"unit": "nM"
} | Experiments were carried out using a VP-ITC MicroCalorimeter (MicroCal) at 37°C, and data were analyzed using the Origen ITC analysis software package supplied by MicroCal. Purified test proteins were dialyzed overnight against 10 mM Tris-HCl, pH 7.4, at 4°C. The resultant dialysis buffer was then used to dissolve the ... | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4 Determination of the affinity constant of GbpAHP for three different glutathione forms: the oxidized (GSSG), the reduced (GSH), and an S-derivatized form (S-me-GSH). Isothermal titration data for the titration of GbpAHP with either GSSG, GSH, or S-me-GSH in 10 mMTris-HCl, pH 7.4. The uppe... | {"assay_conditions": {"buffer_composition": "10 mM Tris-HCl", "control_method": "Titration of ligand into buffer; heats of dilution were negligibly small", "injection_parameters": {"duration": null, "first_volume": "3", "spacing": "300", "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_conten... | itc | 22087650.json | 393775 |
393,776 | 22,087,650 | Heme-binding protein A | {
"smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O"
} | {
"type": "Kd",
"value": 1580,
"relation": "=",
"unit": "nM"
} | Experiments were carried out using a VP-ITC MicroCalorimeter (MicroCal) at 37°C, and data were analyzed using the Origen ITC analysis software package supplied by MicroCal. Purified test proteins were dialyzed overnight against 10 mM Tris-HCl, pH 7.4, at 4°C. The resultant dialysis buffer was then used to dissolve the ... | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4 Determination of the affinity constant of GbpAHP for three different glutathione forms: the oxidized (GSSG), the reduced (GSH), and an S-derivatized form (S-me-GSH). Isothermal titration data for the titration of GbpAHP with either GSSG, GSH, or S-me-GSH in 10 mMTris-HCl, pH 7.4. The uppe... | {"assay_conditions": {"buffer_composition": "10 mM Tris-HCl", "control_method": "Titration of ligand into buffer; heats of dilution were negligibly small", "injection_parameters": {"duration": null, "first_volume": "3", "spacing": "300", "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_conten... | itc | 22087650.json | 393776 |
393,777 | 22,087,650 | Heme-binding protein A | {
"smiles": "CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O"
} | {
"type": "Kd",
"value": 1170,
"relation": "=",
"unit": "nM"
} | Experiments were carried out using a VP-ITC MicroCalorimeter (MicroCal) at 37°C, and data were analyzed using the Origen ITC analysis software package supplied by MicroCal. Purified test proteins were dialyzed overnight against 10 mM Tris-HCl, pH 7.4, at 4°C. The resultant dialysis buffer was then used to dissolve the ... | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4 Determination of the affinity constant of GbpAHP for three different glutathione forms: the oxidized (GSSG), the reduced (GSH), and an S-derivatized form (S-me-GSH). Isothermal titration data for the titration of GbpAHP with either GSSG, GSH, or S-me-GSH in 10 mMTris-HCl, pH 7.4. The uppe... | {"assay_conditions": {"buffer_composition": "10 mM Tris-HCl", "control_method": "Titration of ligand into buffer; heats of dilution were negligibly small", "injection_parameters": {"duration": null, "first_volume": "3", "spacing": "300", "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_conten... | itc | 22087650.json | 393777 |
393,778 | 22,087,650 | Heme-binding protein A | {
"smiles": "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O"
} | {
"type": "Kd",
"value": 2100,
"relation": "=",
"unit": "nM"
} | Experiments were carried out using a VP-ITC MicroCalorimeter (MicroCal) at 37°C, and data were analyzed using the Origen ITC analysis software package supplied by MicroCal. Purified test proteins were dialyzed overnight against 10 mM Tris-HCl, pH 7.4, at 4°C. The resultant dialysis buffer was then used to dissolve the ... | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4 Determination of the affinity constant of GbpAHP for three different glutathione forms: the oxidized (GSSG), the reduced (GSH), and an S-derivatized form (S-me-GSH). Isothermal titration data for the titration of GbpAHP with either GSSG, GSH, or S-me-GSH in 10 mMTris-HCl, pH 7.4. The uppe... | {"assay_conditions": {"buffer_composition": "10 mM Tris-HCl", "control_method": "Titration of ligand into buffer; heats of dilution were negligibly small", "injection_parameters": {"duration": null, "first_volume": "3", "spacing": "300", "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_conten... | itc | 22087650.json | 393778 |
393,779 | 22,087,650 | Heme-binding protein A | {
"smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O"
} | {
"type": "Kd",
"value": 1900,
"relation": "=",
"unit": "nM"
} | Experiments were carried out using a VP-ITC MicroCalorimeter (MicroCal) at 37°C, and data were analyzed using the Origen ITC analysis software package supplied by MicroCal. Purified test proteins were dialyzed overnight against 10 mM Tris-HCl, pH 7.4, at 4°C. The resultant dialysis buffer was then used to dissolve the ... | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4 Determination of the affinity constant of GbpAHP for three different glutathione forms: the oxidized (GSSG), the reduced (GSH), and an S-derivatized form (S-me-GSH). Isothermal titration data for the titration of GbpAHP with either GSSG, GSH, or S-me-GSH in 10 mMTris-HCl, pH 7.4. The uppe... | {"assay_conditions": {"buffer_composition": "10 mM Tris-HCl", "control_method": "Titration of ligand into buffer; heats of dilution were negligibly small", "injection_parameters": {"duration": null, "first_volume": "3", "spacing": "300", "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_conten... | itc | 22087650.json | 393779 |
393,780 | 22,087,650 | Heme-binding protein A | {
"smiles": "CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O"
} | {
"type": "Kd",
"value": 900,
"relation": "=",
"unit": "nM"
} | Experiments were carried out using a VP-ITC MicroCalorimeter (MicroCal) at 37°C, and data were analyzed using the Origen ITC analysis software package supplied by MicroCal. Purified test proteins were dialyzed overnight against 10 mM Tris-HCl, pH 7.4, at 4°C. The resultant dialysis buffer was then used to dissolve the ... | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4 Determination of the affinity constant of GbpAHP for three different glutathione forms: the oxidized (GSSG), the reduced (GSH), and an S-derivatized form (S-me-GSH). Isothermal titration data for the titration of GbpAHP with either GSSG, GSH, or S-me-GSH in 10 mMTris-HCl, pH 7.4. The uppe... | {"assay_conditions": {"buffer_composition": "10 mM Tris-HCl", "control_method": "Titration of ligand into buffer; heats of dilution were negligibly small", "injection_parameters": {"duration": null, "first_volume": "3", "spacing": "300", "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_conten... | itc | 22087650.json | 393780 |
393,781 | 22,087,650 | HbpA | {
"smiles": "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O"
} | {
"type": "Kd",
"value": 150,
"relation": "=",
"unit": "nM"
} | Experiments were carried out using a VP-ITC MicroCalorimeter (MicroCal) at 37°C, and data were analyzed using the Origen ITC analysis software package supplied by MicroCal. Purified test proteins were dialyzed overnight against 10 mM Tris-HCl, pH 7.4, at 4°C. The resultant dialysis buffer was then used to dissolve the ... | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4 Determination of the affinity constant of GbpAHP for three different glutathione forms: the oxidized (GSSG), the reduced (GSH), and an S-derivatized form (S-me-GSH). Isothermal titration data for the titration of GbpAHP with either GSSG, GSH, or S-me-GSH in 10 mMTris-HCl, pH 7.4. The uppe... | {"assay_conditions": {"buffer_composition": "10 mM Tris-HCl", "control_method": "Titration of ligand into buffer; heats of dilution were negligibly small", "injection_parameters": {"duration": null, "first_volume": "3", "spacing": "300", "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_conten... | itc | 22087650.json | 393781 |
393,782 | 22,087,650 | HbpA | {
"smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O"
} | {
"type": "Kd",
"value": 260,
"relation": "=",
"unit": "nM"
} | Experiments were carried out using a VP-ITC MicroCalorimeter (MicroCal) at 37°C, and data were analyzed using the Origen ITC analysis software package supplied by MicroCal. Purified test proteins were dialyzed overnight against 10 mM Tris-HCl, pH 7.4, at 4°C. The resultant dialysis buffer was then used to dissolve the ... | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4 Determination of the affinity constant of GbpAHP for three different glutathione forms: the oxidized (GSSG), the reduced (GSH), and an S-derivatized form (S-me-GSH). Isothermal titration data for the titration of GbpAHP with either GSSG, GSH, or S-me-GSH in 10 mMTris-HCl, pH 7.4. The uppe... | {"assay_conditions": {"buffer_composition": "10 mM Tris-HCl", "control_method": "Titration of ligand into buffer; heats of dilution were negligibly small", "injection_parameters": {"duration": null, "first_volume": "3", "spacing": "300", "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_conten... | itc | 22087650.json | 393782 |
393,783 | 22,087,650 | HbpA | {
"smiles": "CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O"
} | {
"type": "Kd",
"value": 550,
"relation": "=",
"unit": "nM"
} | Experiments were carried out using a VP-ITC MicroCalorimeter (MicroCal) at 37°C, and data were analyzed using the Origen ITC analysis software package supplied by MicroCal. Purified test proteins were dialyzed overnight against 10 mM Tris-HCl, pH 7.4, at 4°C. The resultant dialysis buffer was then used to dissolve the ... | [
"main"
] | [] | none | {"Figure 4 Caption": "Figure 4 Determination of the affinity constant of GbpAHP for three different glutathione forms: the oxidized (GSSG), the reduced (GSH), and an S-derivatized form (S-me-GSH). Isothermal titration data for the titration of GbpAHP with either GSSG, GSH, or S-me-GSH in 10 mMTris-HCl, pH 7.4. The uppe... | {"assay_conditions": {"buffer_composition": "10 mM Tris-HCl", "control_method": "Titration of ligand into buffer; heats of dilution were negligibly small", "injection_parameters": {"duration": null, "first_volume": "3", "spacing": "300", "subsequent_volume": "10", "total_count": null}, "pH": 7.4, "reference_cell_conten... | itc | 22087650.json | 393783 |
50,720,226 | 22,137,933 | Bromodomain-containing protein 4 | {
"smiles": "Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 60,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4 by isothermal titration calorimetry | [
"main",
"reference",
"main"
] | [] | 9. Filippakopoulos, P.; Qi, J.; Picaud, S.; Shen, Y.; Smith, W. B.; Fedorov, O.; Morse, E. M.; Keates, T.; Hickman, T. T.; Felletar, I.; Philpott, M.; Munro, S.; McKeown, M. R.; Wang, Y.; Christie, A. L.; West, N.; Cameron, M. J.; Schwartz, B.; Heightman, T. D.; La Thangue, N.; French, C. A.; Wiest, O.; Kung, A. L.; Kn... | {"[PMID 22137933] Figure 2 caption": "(C) Isothermal titration calorimetry data. Shown are data measured on alprazolam (red) and BzD-7 (black). The panel shows raw binding heats of 8 uL injections of BRD4(1) into a solution of each of the two inhibitors. The first injection (2 uL) was not included into the data analysi... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 150 mM NaCl", "control_method": "Titration of protein into buffer to determine heat of dilution, subtracted from experimental data", "injection_parameters": {"duration": "16", "first_volume": "2", "spacing": "250", "subsequent_volume": "8", "total_count": "35"},... | itc | 22137933.json | 50720226 |
50,720,227 | 22,137,933 | Bromodomain-containing protein 4 | {
"smiles": "Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12"
} | {
"type": "Kd",
"value": 19,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4 by isothermal titration calorimetry | [
"main",
"reference",
"main"
] | [] | 9. Filippakopoulos, P.; Qi, J.; Picaud, S.; Shen, Y.; Smith, W. B.; Fedorov, O.; Morse, E. M.; Keates, T.; Hickman, T. T.; Felletar, I.; Philpott, M.; Munro, S.; McKeown, M. R.; Wang, Y.; Christie, A. L.; West, N.; Cameron, M. J.; Schwartz, B.; Heightman, T. D.; La Thangue, N.; French, C. A.; Wiest, O.; Kung, A. L.; Kn... | {"[PMID 22137933] Figure 2 caption": "(C) Isothermal titration calorimetry data. Shown are data measured on alprazolam (red) and BzD-7 (black). The panel shows raw binding heats of 8 uL injections of BRD4(1) into a solution of each of the two inhibitors. The first injection (2 uL) was not included into the data analysi... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 150 mM NaCl", "control_method": "Titration of protein into buffer to determine heat of dilution, subtracted from experimental data", "injection_parameters": {"duration": "16", "first_volume": "2", "spacing": "250", "subsequent_volume": "8", "total_count": "35"},... | itc | 22137933.json | 50720227 |
50,720,228 | 22,137,933 | Bromodomain-containing protein 4 | {
"smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccc(OC)cc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 50,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4 by isothermal titration calorimetry | [
"main",
"reference",
"main"
] | [] | 9. Filippakopoulos, P.; Qi, J.; Picaud, S.; Shen, Y.; Smith, W. B.; Fedorov, O.; Morse, E. M.; Keates, T.; Hickman, T. T.; Felletar, I.; Philpott, M.; Munro, S.; McKeown, M. R.; Wang, Y.; Christie, A. L.; West, N.; Cameron, M. J.; Schwartz, B.; Heightman, T. D.; La Thangue, N.; French, C. A.; Wiest, O.; Kung, A. L.; Kn... | {"[PMID 22137933] Figure 2 caption": "(C) Isothermal titration calorimetry data. Shown are data measured on alprazolam (red) and BzD-7 (black). The panel shows raw binding heats of 8 uL injections of BRD4(1) into a solution of each of the two inhibitors. The first injection (2 uL) was not included into the data analysi... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 150 mM NaCl", "control_method": "Titration of protein into buffer to determine heat of dilution, subtracted from experimental data", "injection_parameters": {"duration": "16", "first_volume": "2", "spacing": "250", "subsequent_volume": "8", "total_count": "35"},... | itc | 22137933.json | 50720228 |
50,720,223 | 22,137,933 | Bromodomain-containing protein 4 | {
"smiles": "Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 49,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4-BD1 by isothermal titration calorimetry | [
"main",
"reference",
"main"
] | [] | 9. Filippakopoulos, P.; Qi, J.; Picaud, S.; Shen, Y.; Smith, W. B.; Fedorov, O.; Morse, E. M.; Keates, T.; Hickman, T. T.; Felletar, I.; Philpott, M.; Munro, S.; McKeown, M. R.; Wang, Y.; Christie, A. L.; West, N.; Cameron, M. J.; Schwartz, B.; Heightman, T. D.; La Thangue, N.; French, C. A.; Wiest, O.; Kung, A. L.; Kn... | {"[PMID 22137933] Figure 2 caption": "(C) Isothermal titration calorimetry data. Shown are data measured on alprazolam (red) and BzD-7 (black). The panel shows raw binding heats of 8 uL injections of BRD4(1) into a solution of each of the two inhibitors. The first injection (2 uL) was not included into the data analysi... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 150 mM NaCl", "control_method": "Titration of protein into buffer (heat of dilution subtracted)", "injection_parameters": {"duration": "16", "first_volume": "2", "spacing": "250", "subsequent_volume": "8", "total_count": "35"}, "pH": 7.4, "reference_cell_content... | itc | 22137933.json | 50720223 |
50,720,224 | 22,137,933 | Bromodomain-containing protein 4 | {
"smiles": "Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12"
} | {
"type": "Kd",
"value": 2460,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4-BD1 by isothermal titration calorimetry | [
"main",
"reference",
"main"
] | [] | 9. Filippakopoulos, P.; Qi, J.; Picaud, S.; Shen, Y.; Smith, W. B.; Fedorov, O.; Morse, E. M.; Keates, T.; Hickman, T. T.; Felletar, I.; Philpott, M.; Munro, S.; McKeown, M. R.; Wang, Y.; Christie, A. L.; West, N.; Cameron, M. J.; Schwartz, B.; Heightman, T. D.; La Thangue, N.; French, C. A.; Wiest, O.; Kung, A. L.; Kn... | {"[PMID 22137933] Figure 2 caption": "(C) Isothermal titration calorimetry data. Shown are data measured on alprazolam (red) and BzD-7 (black). The panel shows raw binding heats of 8 uL injections of BRD4(1) into a solution of each of the two inhibitors. The first injection (2 uL) was not included into the data analysi... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 150 mM NaCl", "control_method": "Titration of protein into buffer (heat of dilution subtracted)", "injection_parameters": {"duration": "16", "first_volume": "2", "spacing": "250", "subsequent_volume": "8", "total_count": "35"}, "pH": 7.4, "reference_cell_content... | itc | 22137933.json | 50720224 |
50,720,225 | 22,137,933 | Bromodomain-containing protein 4 | {
"smiles": "CN1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 640,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4-BD1 by isothermal titration calorimetry | [
"main",
"reference",
"main"
] | [] | 9. Filippakopoulos, P.; Qi, J.; Picaud, S.; Shen, Y.; Smith, W. B.; Fedorov, O.; Morse, E. M.; Keates, T.; Hickman, T. T.; Felletar, I.; Philpott, M.; Munro, S.; McKeown, M. R.; Wang, Y.; Christie, A. L.; West, N.; Cameron, M. J.; Schwartz, B.; Heightman, T. D.; La Thangue, N.; French, C. A.; Wiest, O.; Kung, A. L.; Kn... | {"[PMID 22137933] Figure 2 caption": "(C) Isothermal titration calorimetry data. Shown are data measured on alprazolam (red) and BzD-7 (black). The panel shows raw binding heats of 8 uL injections of BRD4(1) into a solution of each of the two inhibitors. The first injection (2 uL) was not included into the data analysi... | {"assay_conditions": {"buffer_composition": "50 mM HEPES, 150 mM NaCl", "control_method": "Titration of protein into buffer (heat of dilution subtracted)", "injection_parameters": {"duration": "16", "first_volume": "2", "spacing": "250", "subsequent_volume": "8", "total_count": "35"}, "pH": 7.4, "reference_cell_content... | itc | 22137933.json | 50720225 |
50,925,081 | 22,230,199 | Pirin | {
"smiles": "Cc1ccc(cc1)S(=O)(=O)NS(=C)c1ccc(OCc2ccccc2)cc1"
} | {
"type": "Kd",
"value": 600,
"relation": "=",
"unit": "nM"
} | Antagonist activity at pirin by ITC assay | [
"main_markdown"
] | [] | 68. Miyazaki, I.; Simizu, S.; Okumura, H.; Takagi, S.; Osada, H. Nat. Chem. Biol. 2010, 6, 667. | {"Section 4 Small-molecule microarrays": "A recent example of a probe discovery effort using SMMs involves pirin, an Fe(II)-containing nuclear protein with little annotation regarding function.68 Overexpression of human pirin has been observed in various tumor cell lines although the exact role of the protein in transf... | {"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 | 22230199.json | 50925081 |
50,718,585 | 22,264,476 | E3 ubiquitin-protein ligase XIAP | {
"smiles": "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]1C[C@@H]2CC[C@H]1N(CCc1ccccc1)C2"
} | {
"type": "Kd",
"value": 900,
"relation": "=",
"unit": "nM"
} | Binding affinity to GST-tagged BIR3 domain of XIAP by isothermal titration calorimetry | [
"main"
] | [] | none | {"Results Section": "Using isothermal titration calorimetry (ITC), we were able to determine that compound 47 shows a significant increase in ΔH relative to 2 (Table 4), albeit with a decrease in the entropic contribution to the binding energy. Thus, we postulate that relieving the steric clash with Tyr324 results in a... | {"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 | 22264476.json | 50718585 |
50,718,586 | 22,264,476 | E3 ubiquitin-protein ligase XIAP | {
"smiles": "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@@H]12"
} | {
"type": "Kd",
"value": 900,
"relation": "=",
"unit": "nM"
} | Binding affinity to GST-tagged BIR3 domain of XIAP by isothermal titration calorimetry | [
"main"
] | [] | none | {"Results Section": "Using isothermal titration calorimetry (ITC), we were able to determine that compound 47 shows a significant increase in ΔH relative to 2 (Table 4), albeit with a decrease in the entropic contribution to the binding energy. Thus, we postulate that relieving the steric clash with Tyr324 results in a... | {"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 | 22264476.json | 50718586 |
50,720,737 | 22,316,554 | Bromodomain-containing protein 2 | {
"smiles": "Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 128.4,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD2-BD1 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720737 |
50,720,750 | 22,316,554 | Bromodomain-containing protein 2 | {
"smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 61.3,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD2-BD1,2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720750 |
50,720,756 | 22,316,554 | Bromodomain-containing protein 2 | {
"smiles": "Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12"
} | {
"type": "Kd",
"value": 52,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD2-BD1,2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720756 |
50,720,738 | 22,316,554 | Bromodomain-containing protein 3 | {
"smiles": "Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 59.5,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD3-BD1 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720738 |
50,720,751 | 22,316,554 | Bromodomain-containing protein 3 | {
"smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 50.5,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD3-BD1,2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720751 |
50,720,757 | 22,316,554 | Bromodomain-containing protein 3 | {
"smiles": "Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12"
} | {
"type": "Kd",
"value": 46,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD3-BD1,2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720757 |
50,720,739 | 22,316,554 | Bromodomain-containing protein 3 | {
"smiles": "Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 82,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD3-BD2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720739 |
50,720,740 | 22,316,554 | Bromodomain-containing protein 4 | {
"smiles": "Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 49,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4-BD1 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720740 |
50,720,752 | 22,316,554 | Bromodomain-containing protein 4 | {
"smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12"
} | {
"type": "Kd",
"value": 55.2,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4-BD1,2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720752 |
50,720,758 | 22,316,554 | Bromodomain-containing protein 4 | {
"smiles": "Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12"
} | {
"type": "Kd",
"value": 52.5,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4-BD1,2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720758 |
50,720,741 | 22,316,554 | Bromodomain-containing protein 4 | {
"smiles": "Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 90.1,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRD4-BD2 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720741 |
50,720,742 | 22,316,554 | Bromodomain testis-specific protein | {
"smiles": "Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1"
} | {
"type": "Kd",
"value": 190.1,
"relation": "=",
"unit": "nM"
} | Binding affinity to BRDT-BD1 by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 22316554.json | 50720742 |
50,926,867 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ccccc1"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926867 |
50,926,875 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1ccccc1"
} | {
"type": "Kd",
"value": 640,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926875 |
50,926,883 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1"
} | {
"type": "Kd",
"value": 110,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926883 |
50,926,890 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1ncccn1"
} | {
"type": "Kd",
"value": 990,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926890 |
50,926,898 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CCCCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 270,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926898 |
50,926,905 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CCCCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 560,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926905 |
50,926,913 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 200,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926913 |
50,926,921 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 1900,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926921 |
50,926,928 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 110,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926928 |
50,926,936 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 880,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926936 |
50,926,944 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926944 |
50,926,951 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 850,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926951 |
50,926,963 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 750,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926963 |
50,926,971 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "Cc1nc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)[nH]c(=O)c1Cc1ccccc1"
} | {
"type": "Kd",
"value": 100,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926971 |
50,926,979 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "Cc1nc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)[nH]c(=O)c1Cc1ccccc1"
} | {
"type": "Kd",
"value": 690,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926979 |
50,926,986 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 180,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926986 |
50,926,994 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 2500,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50926994 |
50,926,998 | 22,440,859 | Carbonic anhydrase 1 | {
"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-1 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 | 50926998 |
50,927,004 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)[nH]c1=O"
} | {
"type": "Kd",
"value": 420,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50927004 |
50,927,012 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 20,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50927012 |
50,927,019 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 240,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50927019 |
50,927,027 | 22,440,859 | Carbonic anhydrase 1 | {
"smiles": "CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 87,
"relation": "=",
"unit": "nM"
} | Binding affinity to human recombinant carbonic anhydrase-1 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 | 50927027 |
50,926,859 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1"
} | {
"type": "Kd",
"value": 37,
"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 | 50926859 |
50,926,862 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ccccc1"
} | {
"type": "Kd",
"value": 280,
"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 | 50926862 |
50,926,871 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1ccccc1"
} | {
"type": "Kd",
"value": 260,
"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 | 50926871 |
50,926,878 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1"
} | {
"type": "Kd",
"value": 77,
"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 | 50926878 |
50,926,884 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1ncccn1"
} | {
"type": "Kd",
"value": 460,
"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 | 50926884 |
50,926,892 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CCCCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 19,
"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 | 50926892 |
50,926,900 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CCCCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 160,
"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 | 50926900 |
50,926,907 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 20,
"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 | 50926907 |
50,926,915 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CCCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 820,
"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 | 50926915 |
50,926,923 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CCc1cnc(SCC(=O)c2ccc(cc2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 80,
"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 | 50926923 |
50,926,930 | 22,440,859 | Carbonic anhydrase 13 | {
"smiles": "CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)S(N)(=O)=O)nc1"
} | {
"type": "Kd",
"value": 110,
"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 | 50926930 |
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