Ligand |
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| Ligand Name: 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide | ||
| HET ID: CMB | PubChem: 446982 | |
| DrugBank: - | ChEMBL: CHEMBL92776 | |
| Canonical SMILES: Clc1cc(CNC(=O)c2cc3c(n2Cc2cccc(c2)C(=N)N)cccc3C)cc(c1)Cl | ||
| Standard InChI: InChI=1S/C25H22Cl2N4O/c1-15-4-2-7-22-21(15)12-23(25(32)30-13-17-9-19(26)11-20(27)10-17)31(22)14-16-5-3-6-18(8-16)24(28)29/h2-12H,13-14H2,1H3,(H3,28,29)(H,30,32) | ||
| Molecular Formula: C25H22Cl2N4O | Mol. Weight: 465.3744 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: False | logP: 6.7098 |
| HBD: 3 | HBA: 5 | TPSA: 83.9 |
| #Bonds: 35 | #Rotatable Bonds: 7 | Shape Complexity: 0.12 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 25 nM |
| BindingDB | Ki : 25 nM |
| Binding MOAD | Ki : 25 nM |