Ligand |
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| Ligand Name: 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE | ||
| HET ID: CMI | PubChem: 446984 | |
| DrugBank: - | ChEMBL: CHEMBL93087 | |
| Canonical SMILES: Cc1cc(CNC(=O)c2cc3c(n2Cc2cccc(c2)C(=N)N)cccc3C)cc(c1)C | ||
| Standard InChI: InChI=1S/C27H28N4O/c1-17-10-18(2)12-21(11-17)15-30-27(32)25-14-23-19(3)6-4-9-24(23)31(25)16-20-7-5-8-22(13-20)26(28)29/h4-14H,15-16H2,1-3H3,(H3,28,29)(H,30,32) | ||
| Molecular Formula: C27H28N4O | Mol. Weight: 424.5374 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: False | logP: 6.0198 |
| HBD: 3 | HBA: 5 | TPSA: 83.9 |
| #Bonds: 35 | #Rotatable Bonds: 7 | Shape Complexity: 0.18518518 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 9 nM |
| BindingDB | Ki : 9 nM |