Ligand |
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| Ligand Name: (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} | ||
| HET ID: 455 | PubChem: 11785929 | |
| DrugBank: - | ChEMBL: CHEMBL1221627 | |
| Canonical SMILES: O=C([C@H]1CN(C[C@@H]1C(=O)Nc1ccc(cc1)Cl)S(=O)(=O)N)Nc1ccc(cc1F)n1ccccc1=O | ||
| Standard InChI: InChI=1S/C23H21ClFN5O5S/c24-14-4-6-15(7-5-14)27-22(32)17-12-29(36(26,34)35)13-18(17)23(33)28-20-9-8-16(11-19(20)25)30-10-2-1-3-21(30)31/h1-11,17-18H,12-13H2,(H,27,32)(H,28,33)(H2,26,34,35)/t17-,18-/m0/s1 | ||
| Molecular Formula: C23H21ClFN5O5S | Mol. Weight: 533.9597 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 3.8237 |
| HBD: 3 | HBA: 10 | TPSA: 151.98 |
| #Bonds: 41 | #Rotatable Bonds: 8 | Shape Complexity: 0.17391305 |
| Stereocomplexity: 0.08695652 | Ligand Type: Small Molecule | |
Binding Affinity |
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