BioLiP

PDB

BioLiP

PDB CCD ID:

XHS

Number of entries in BioLiP:

Chemical formula:

C23 H23 F N6 O

InChI:

InChI=1S/C23H23FN6O/c1-28-9-11-29(12-10-28)21-7-4-8-22(27-21)30-19-13-18(25-14-16(19)15-26-30)23-17(24)5-3-6-20(23)31-2/h3-8,13-15H,9-12H2,1-2H3

InChIKey:

KAOYHQWWTGUIBS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2cccc(n2)n3c4cc(ncc4cn3)c5c(cccc5F)OC
CACTVS 3.385	COc1cccc(F)c1c2cc3n(ncc3cn2)c4cccc(n4)N5CCN(C)CC5
ACDLabs 12.01	CN1CCN(CC1)c2cccc(n2)n3c5c(cn3)cnc(c4c(cccc4OC)F)c5

Name:

6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine

ChEMBL:

CHEMBL4760447

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).