Ligand |
||
 | ||
| Ligand Name: (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER | ||
| HET ID: XMD | PubChem: 5289584 | |
| DrugBank: - | ChEMBL: CHEMBL1236826 | |
| Canonical SMILES: CCOC(=O)[C@H]1CN(CC(=O)N1CC1CCN(CC1)c1ccncc1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl | ||
| Standard InChI: InChI=1S/C28H31ClN4O5S/c1-2-38-28(35)26-18-32(39(36,37)25-6-4-21-15-23(29)5-3-22(21)16-25)19-27(34)33(26)17-20-9-13-31(14-10-20)24-7-11-30-12-8-24/h3-8,11-12,15-16,20,26H,2,9-10,13-14,17-19H2,1H3/t26-/m1/s1 | ||
| Molecular Formula: C28H31ClN4O5S | Mol. Weight: 571.0875 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: True | logP: 4.591 |
| HBD: 0 | HBA: 9 | TPSA: 108.5 |
| #Bonds: 44 | #Rotatable Bonds: 8 | Shape Complexity: 0.39285713 |
| Stereocomplexity: 0.035714287 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |