Ligand |
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| Ligand Name: [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone} | ||
| HET ID: UWN | PubChem: 57339144 | |
| DrugBank: - | ChEMBL: CHEMBL2426364 | |
| Canonical SMILES: O=C(c1ccc(c(c1)Nc1ccccc1)C(=O)N1CCC(CC1)N1CCCC1)N1CCC(CC1)N1CCCC1 | ||
| Standard InChI: InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2 | ||
| Molecular Formula: C32H43N5O2 | Mol. Weight: 529.7161 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: False | logP: 4.6556 |
| HBD: 1 | HBA: 6 | TPSA: 59.13 |
| #Bonds: 44 | #Rotatable Bonds: 8 | Shape Complexity: 0.5625 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Kd : 120 nM, Kd : 64 nM, IC50 : 24 nM, IC50 : 49 nM |