Ligand |
||
 | ||
| Ligand Name: N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide | ||
| HET ID: 4V7 | PubChem: 119081679 | |
| DrugBank: - | ChEMBL: CHEMBL3986523 | |
| Canonical SMILES: OCc1[nH]c2c(c1c1ncc(c(n1)N[C@H]1CCC[C@H](C1)NC(=O)N1CCCC1)F)cc(cn2)F | ||
| Standard InChI: InChI=1S/C23H27F2N7O2/c24-13-8-16-19(18(12-33)30-20(16)26-10-13)22-27-11-17(25)21(31-22)28-14-4-3-5-15(9-14)29-23(34)32-6-1-2-7-32/h8,10-11,14-15,33H,1-7,9,12H2,(H,26,30)(H,29,34)(H,27,28,31)/t14-,15+/m0/s1 | ||
| Molecular Formula: C23H27F2N7O2 | Mol. Weight: 471.503 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: 3.7207 |
| HBD: 4 | HBA: 8 | TPSA: 119.06 |
| #Bonds: 41 | #Rotatable Bonds: 7 | Shape Complexity: 0.47826087 |
| Stereocomplexity: 0.08695652 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |