BioLiP

PDB

BioLiP

PDB CCD ID:

MUO

Number of entries in BioLiP:

Chemical formula:

C22 H24 O4 S

InChI:

InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+

InChIKey:

AFLFKFHDSCQHOL-IZZDOVSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1ccc(cc1)C(=O)/C=C/c2cc(C)c(OC(C)(C)C(O)=O)c(C)c2
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1OC(C)(C)C(=O)O)C)C=CC(=O)c2ccc(cc2)SC
CACTVS 3.385	CSc1ccc(cc1)C(=O)C=Cc2cc(C)c(OC(C)(C)C(O)=O)c(C)c2
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1OC(C)(C)C(=O)O)C)/C=C/C(=O)c2ccc(cc2)SC

Name:

2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid;
elafibranor

ChEMBL:

CHEMBL3707395

DrugBank:

DB05187

ZINC:

ZINC000114643710

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).