Ligand |
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| Ligand Name: (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} | ||
| HET ID: 63C | PubChem: 11329945 | |
| DrugBank: - | ChEMBL: CHEMBL1230462 | |
| Canonical SMILES: CNC(=O)CN1CC(C(C1)C(=O)NC2=C(C=C(C=C2)N3C=CC=CC3=O)F)C(=O)NC4=CC=C(C=C4)Cl | ||
| Standard InChI: InChI=1S/C26H25ClFN5O4/c1-29-23(34)15-32-13-19(25(36)30-17-7-5-16(27)6-8-17)20(14-32)26(37)31-22-10-9-18(12-21(22)28)33-11-3-2-4-24(33)35/h2-12,19-20H,13-15H2,1H3,(H,29,34)(H,30,36)(H,31,37) | ||
| Molecular Formula: C26H25ClFN5O4 | Mol. Weight: 525.9592 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: True | logP: 2.976 |
| HBD: 3 | HBA: 9 | TPSA: 112.54 |
| #Bonds: 40 | #Rotatable Bonds: 10 | Shape Complexity: 0.23076923 |
| Stereocomplexity: 0.07692308 | Ligand Type: Small Molecule | |
Binding Affinity |
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