Ligand |
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| Ligand Name: 1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea | ||
| HET ID: GW8 | PubChem: 56932129 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)Nc1ccc(cc1)N(c1ccnc(n1)Nc1ccc(cc1)CS(=O)(=O)C)C | ||
| Standard InChI: InChI=1S/C32H36N8O4S/c1-38-17-19-40(20-18-38)30(41)24-5-4-6-27(21-24)36-32(42)35-26-11-13-28(14-12-26)39(2)29-15-16-33-31(37-29)34-25-9-7-23(8-10-25)22-45(3,43)44/h4-16,21H,17-20,22H2,1-3H3,(H,33,34,37)(H2,35,36,42) | ||
| Molecular Formula: C32H36N8O4S | Mol. Weight: 628.74445 | Heavy Atoms: 45 |
| Charge: 0 | Is Chiral: False | logP: 5.7399 |
| HBD: 3 | HBA: 10 | TPSA: 148.25 |
| #Bonds: 49 | #Rotatable Bonds: 12 | Shape Complexity: 0.25 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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