BioLiP

PDB

BioLiP

PDB CCD ID:

7I0

Number of entries in BioLiP:

Chemical formula:

C26 H20 Cl F N2 O2

InChI:

InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+

InChIKey:

BURHGPHDEVGCEZ-KJGLQBJMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)/C=C/c1ccc(cc1)C(/c1cc2c[NH]nc2cc1)=C(/CC)c1ccc(F)cc1Cl
OpenEye OEToolkits 2.0.7	CC/C(=C(/c1ccc(cc1)/C=C/C(=O)O)\c2ccc3c(c2)c[nH]n3)/c4ccc(cc4Cl)F
CACTVS 3.385	CC\C(c1ccc(F)cc1Cl)=C(c2ccc(\C=C\C(O)=O)cc2)/c3ccc4n[nH]cc4c3
CACTVS 3.385	CCC(c1ccc(F)cc1Cl)=C(c2ccc(C=CC(O)=O)cc2)c3ccc4n[nH]cc4c3
OpenEye OEToolkits 2.0.7	CCC(=C(c1ccc(cc1)C=CC(=O)O)c2ccc3c(c2)c[nH]n3)c4ccc(cc4Cl)F

Name:

(2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid

ChEMBL:

CHEMBL3581693

DrugBank:

DB12253

ZINC:

ZINC000114545220

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).