Ligand |
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| Ligand Name: 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide | ||
| HET ID: 3UJ | PubChem: 91623361 | |
| DrugBank: - | ChEMBL: CHEMBL3414623 | |
| Canonical SMILES: N#Cc1cc(cc(c1)c1ccccc1N1CCN(CC1)CCn1cc(c2c1cccc2)C)C(=O)NCCCN1CCCC1 | ||
| Standard InChI: InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43) | ||
| Molecular Formula: C36H42N6O | Mol. Weight: 574.7583 | Heavy Atoms: 43 |
| Charge: 0 | Is Chiral: False | logP: 5.85798 |
| HBD: 1 | HBA: 7 | TPSA: 67.54 |
| #Bonds: 48 | #Rotatable Bonds: 11 | Shape Complexity: 0.4 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 15 nM, IC50 : 388 nM, IC50 : 600 nM, IC50 : 1000 nM |
| Binding MOAD | IC50 : 15 nM |