Ligand |
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| Ligand Name: IBUPROFEN | ||
| HET ID: IBP | PubChem: 39912 | |
| DrugBank: DB09213 | ChEMBL: CHEMBL175 | |
| Canonical SMILES: CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C | ||
| Standard InChI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 | ||
| Molecular Formula: C13H18O2 | Mol. Weight: 206.28082 | Heavy Atoms: 15 |
| Charge: 0 | Is Chiral: True | logP: 3.0732 |
| HBD: 1 | HBA: 2 | TPSA: 37.3 |
| #Bonds: 16 | #Rotatable Bonds: 4 | Shape Complexity: 0.46153846 |
| Stereocomplexity: 0.07692308 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 32700 nM, IC50 : 33000 nM, IC50 : 100000 nM, IC50 : 42400 nM |