Ligand |
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| Ligand Name: 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid | ||
| HET ID: 0CA | PubChem: 66575067 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CC(=N)N1CCC(CC1)Oc1cc(C(=O)O)c2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=N)N)c(c2)C(C)C | ||
| Standard InChI: InChI=1S/C31H35N5O3/c1-18(2)28-16-26-27(31(37)38)14-25(39-24-8-10-35(11-9-24)19(3)32)15-29(26)36(28)17-20-4-5-21-6-7-22(30(33)34)13-23(21)12-20/h4-7,12-16,18,24,32H,8-11,17H2,1-3H3,(H3,33,34)(H,37,38) | ||
| Molecular Formula: C31H35N5O3 | Mol. Weight: 525.6413 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: False | logP: 6.6265 |
| HBD: 4 | HBA: 8 | TPSA: 128.42 |
| #Bonds: 43 | #Rotatable Bonds: 8 | Shape Complexity: 0.32258064 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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