Ligand |
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| Ligand Name: (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one | ||
| HET ID: 73R | PubChem: 68764898 | |
| DrugBank: - | ChEMBL: CHEMBL3577945 | |
| Canonical SMILES: CCC[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@@H](C1=O)Nc1ncnc2c1cc(cc2)C(F)(F)F)N(C(C)C)C | ||
| Standard InChI: InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22+,23+/m1/s1 | ||
| Molecular Formula: C26H36F3N5O | Mol. Weight: 491.59216 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: True | logP: 5.3499 |
| HBD: 1 | HBA: 6 | TPSA: 61.36 |
| #Bonds: 42 | #Rotatable Bonds: 8 | Shape Complexity: 0.65384614 |
| Stereocomplexity: 0.15384616 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 0.23999999463558197 nM, IC50 : 0.699999988079071 nM, IC50 : 4.699999809265137 nM |