Ligand |
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| Ligand Name: 2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid | ||
| HET ID: H5Y | PubChem: 138393319 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CCN(C(=O)c1cnn(c1c1ccc(cc1)OC)c1nccc(c1)C(=O)O)CCN(C)C | ||
| Standard InChI: InChI=1S/C23H27N5O4/c1-5-27(13-12-26(2)3)22(29)19-15-25-28(20-14-17(23(30)31)10-11-24-20)21(19)16-6-8-18(32-4)9-7-16/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,31) | ||
| Molecular Formula: C23H27N5O4 | Mol. Weight: 437.49158 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: False | logP: 2.6648 |
| HBD: 1 | HBA: 9 | TPSA: 100.79 |
| #Bonds: 34 | #Rotatable Bonds: 10 | Shape Complexity: 0.3043478 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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