Ligand |
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| Ligand Name: 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid | ||
| HET ID: D1Q | PubChem: 25052256 | |
| DrugBank: - | ChEMBL: CHEMBL1923888 | |
| Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CCc1ccc(cc1NC(=O)c1sc2c(n1)CCN(C2)C(C)C)C(=O)O | ||
| Standard InChI: InChI=1S/C26H27ClN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35) | ||
| Molecular Formula: C26H27ClN4O4S | Mol. Weight: 527.035 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: False | logP: 5.1687 |
| HBD: 3 | HBA: 9 | TPSA: 139.87 |
| #Bonds: 39 | #Rotatable Bonds: 10 | Shape Complexity: 0.30769232 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 1.2999999523162842 nM |