Ligand |
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| Ligand Name: 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE | ||
| HET ID: R11 | PubChem: 445756 | |
| DrugBank: DB02354 | ChEMBL: CHEMBL1235583 | |
| Canonical SMILES: NC(=N)c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)Cn1c(C)nc2c1cccc2 | ||
| Standard InChI: InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27) | ||
| Molecular Formula: C25H25N7 | Mol. Weight: 423.5129 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: False | logP: 5.0489 |
| HBD: 3 | HBA: 7 | TPSA: 97.54 |
| #Bonds: 36 | #Rotatable Bonds: 6 | Shape Complexity: 0.16 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 40 nM |
| BindingDB | Ki : 40 nM |