Ligand |
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| Ligand Name: 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide | ||
| HET ID: 6TM | PubChem: 122705798 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: Clc1ccc(cc1Cl)CCN1CCN(CC1)c1ccccc1c1nc2n[nH]cc2c(c1)C(=O)NCCCN1CCCC1 | ||
| Standard InChI: InChI=1S/C32H37Cl2N7O/c33-27-9-8-23(20-28(27)34)10-15-40-16-18-41(19-17-40)30-7-2-1-6-24(30)29-21-25(26-22-36-38-31(26)37-29)32(42)35-11-5-14-39-12-3-4-13-39/h1-2,6-9,20-22H,3-5,10-19H2,(H,35,42)(H,36,37,38) | ||
| Molecular Formula: C32H37Cl2N7O | Mol. Weight: 606.5885 | Heavy Atoms: 42 |
| Charge: 0 | Is Chiral: False | logP: 5.8438 |
| HBD: 2 | HBA: 7 | TPSA: 80.39 |
| #Bonds: 48 | #Rotatable Bonds: 11 | Shape Complexity: 0.40625 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 65 nM |