Ligand |
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| Ligand Name: [4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]methanone | ||
| HET ID: 6PD | PubChem: 126480597 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C(c1ccc(c(c1)Nc1ccc(cc1)OCN1CCCC1)C(=O)N1CCC(CC1)CCN1CCCC1)N1CCC(CC1)CCN1CCCC1 | ||
| Standard InChI: InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2 | ||
| Molecular Formula: C41H60N6O3 | Mol. Weight: 684.9535 | Heavy Atoms: 50 |
| Charge: 0 | Is Chiral: False | logP: 6.301 |
| HBD: 1 | HBA: 8 | TPSA: 71.6 |
| #Bonds: 56 | #Rotatable Bonds: 15 | Shape Complexity: 0.6585366 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Kd : 3000 nM |