Ligand |
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| Ligand Name: 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIMIDOYL-BENZYLESTER | ||
| HET ID: CBB | PubChem: 138753152 | |
| DrugBank: - | ChEMBL: CHEMBL1231665 | |
| Canonical SMILES: NC(=N)C1CCCC(C1)COC(=O)c1cc2c(n1CC1=CC(CC=C1)C(=N)N)cccc2 | ||
| Standard InChI: InChI=1S/C25H31N5O2/c26-23(27)19-8-3-5-16(11-19)14-30-21-10-2-1-7-18(21)13-22(30)25(31)32-15-17-6-4-9-20(12-17)24(28)29/h1-3,5,7,10-11,13,17,19-20H,4,6,8-9,12,14-15H2,(H3,26,27)(H3,28,29) | ||
| Molecular Formula: C25H31N5O2 | Mol. Weight: 433.54593 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: True | logP: 5.579 |
| HBD: 4 | HBA: 7 | TPSA: 130.97 |
| #Bonds: 35 | #Rotatable Bonds: 8 | Shape Complexity: 0.4 |
| Stereocomplexity: 0.12 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 28 nM |
| Binding MOAD | Ki : 28 nM |