Ligand |
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| Ligand Name: 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE | ||
| HET ID: CPB | PubChem: 5287969 | |
| DrugBank: DB03496 | ChEMBL: CHEMBL428690 | |
| Canonical SMILES: CN1CC[C@@H]([C@@H](C1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccccc1Cl)O | ||
| Standard InChI: InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 | ||
| Molecular Formula: C21H20ClNO5 | Mol. Weight: 401.8402 | Heavy Atoms: 28 |
| Charge: 0 | Is Chiral: True | logP: 3.2425 |
| HBD: 3 | HBA: 6 | TPSA: 94.14 |
| #Bonds: 33 | #Rotatable Bonds: 2 | Shape Complexity: 0.2857143 |
| Stereocomplexity: 0.0952381 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 1000 nM |
| Binding MOAD | IC50 : 1000 nM |