Ligand |
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| Ligand Name: 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine | ||
| HET ID: CIQ | PubChem: 46224516 | |
| DrugBank: - | ChEMBL: CHEMBL1231795 | |
| Canonical SMILES: COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1 | ||
| Standard InChI: InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33) | ||
| Molecular Formula: C30H47N5O2 | Mol. Weight: 509.72647 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: False | logP: 5.7843 |
| HBD: 1 | HBA: 7 | TPSA: 62.75 |
| #Bonds: 41 | #Rotatable Bonds: 10 | Shape Complexity: 0.73333335 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 27 nM |
| BindingDB | Ki : 3.700000047683716 nM, Ki : 81 nM, Ki : 120 nM, Ki : 2.5 nM, Ki : 610 nM, Ki : 12 nM, IC50 : 48 nM, IC50 : 210 nM, IC50 : 15 nM, IC50 : 55 nM, IC50 : 59 nM, IC50 : 240 nM, IC50 : 70 nM |