Ligand |
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| Ligand Name: 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID | ||
| HET ID: XMG | PubChem: 446342 | |
| DrugBank: - | ChEMBL: CHEMBL1236829 | |
| Canonical SMILES: OC(=O)[C@@H]1CN(CCN1CC1CCN(CC1)c1ccncc1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl | ||
| Standard InChI: InChI=1S/C26H29ClN4O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)36(34,35)31-14-13-30(25(18-31)26(32)33)17-19-7-11-29(12-8-19)23-5-9-28-10-6-23/h1-6,9-10,15-16,19,25H,7-8,11-14,17-18H2,(H,32,33)/t25-/m0/s1 | ||
| Molecular Formula: C26H29ClN4O4S | Mol. Weight: 529.05084 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 4.5859 |
| HBD: 1 | HBA: 8 | TPSA: 102.43 |
| #Bonds: 41 | #Rotatable Bonds: 6 | Shape Complexity: 0.3846154 |
| Stereocomplexity: 0.03846154 | Ligand Type: Small Molecule | |
Binding Affinity |
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