Ligand Download |
||
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 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Aldo-keto reductase family 1 member C2 | P52895 (AK1C2_HUMAN) | Homo sapiens | 4JTR | IC50 : 32700.0 nM, IC50 : 33000.0 nM, IC50 : 100000.0 nM, IC50 : 42400.0 nM | BindingDB | SHOW |