BioLiP

PDB

BioLiP

PDB CCD ID:

XHM

Number of entries in BioLiP:

Chemical formula:

C26 H24 F N5

InChI:

InChI=1S/C26H24FN5/c1-18-4-3-5-24(27)26(18)23-15-25-20(14-19(23)16-28)17-29-32(25)22-8-6-21(7-9-22)31-12-10-30(2)11-13-31/h3-9,14-15,17H,10-13H2,1-2H3

InChIKey:

YCDUCYZVJNKJTL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5CCN(CC5)C)F
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F
ACDLabs 12.01	c1(cc2c(cc1C#N)cnn2c4ccc(N3CCN(C)CC3)cc4)c5c(cccc5C)F

Name:

6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile

ChEMBL:

CHEMBL4754671

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).