Ligand |
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| Ligand Name: 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER | ||
| HET ID: XMH | PubChem: 446343 | |
| DrugBank: - | ChEMBL: CHEMBL1236830 | |
| Canonical SMILES: CCOC(=O)[C@H]1CN(CCN1CC1CCN(CC1)c1ccncc1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl | ||
| Standard InChI: InChI=1S/C28H33ClN4O4S/c1-2-37-28(34)27-20-33(38(35,36)26-6-4-22-17-24(29)5-3-23(22)18-26)16-15-32(27)19-21-9-13-31(14-10-21)25-7-11-30-12-8-25/h3-8,11-12,17-18,21,27H,2,9-10,13-16,19-20H2,1H3/t27-/m1/s1 | ||
| Molecular Formula: C28H33ClN4O4S | Mol. Weight: 557.104 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: True | logP: 5.0644 |
| HBD: 0 | HBA: 8 | TPSA: 91.43 |
| #Bonds: 43 | #Rotatable Bonds: 8 | Shape Complexity: 0.42857143 |
| Stereocomplexity: 0.035714287 | Ligand Type: Small Molecule | |
Binding Affinity |
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