curcumin   Click here for help

GtoPdb Ligand ID: 7000

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 93.06
Molecular weight 368.13
XLogP 2.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O
Isomeric SMILES COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
InChI Key VFLDPWHFBUODDF-FCXRPNKRSA-N
Selectivity at other protein targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
E1A binding protein p300 Hs Inhibitor Inhibition 4.6 pIC50 - 2
pIC50 4.6 (IC50 2.5x10-5 M) [2]
Targets where the ligand is described in the comment field
Target Comment
Ligand mentioned in the following text fields