Ligand |
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| Ligand Name: [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER | ||
| HET ID: T87 | PubChem: 5805259 | |
| DrugBank: DB04107 | ChEMBL: CHEMBL1236169 | |
| Canonical SMILES: CCOC(=O)CO/N=C(C1(CC1)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)/c1ccccn1 | ||
| Standard InChI: InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27- | ||
| Molecular Formula: C29H31N7O3 | Mol. Weight: 525.60156 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: False | logP: 4.7531 |
| HBD: 3 | HBA: 10 | TPSA: 140.5 |
| #Bonds: 43 | #Rotatable Bonds: 12 | Shape Complexity: 0.27586207 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 57 nM |
| BindingDB | Ki : 57 nM |
| Binding MOAD | Ki : 57 nM |