BioLiP

PDB

BioLiP

PDB CCD ID:

65L

Number of entries in BioLiP:

Chemical formula:

C23 H23 F N6 O2

InChI:

InChI=1S/C23H23FN6O2/c24-19-11-17(30-10-7-16(14-31)29-30)2-3-20(19)27-22-12-21-15(13-26-22)1-4-23(28-21)32-18-5-8-25-9-6-18/h1-4,7,10-13,18,25,31H,5-6,8-9,14H2,(H,26,27)

InChIKey:

DSHAIQLEQCKJIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1n2ccc(n2)CO)F)Nc3cc4c(ccc(n4)OC5CCNCC5)cn3
CACTVS 3.385	OCc1ccn(n1)c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2

Name:

[1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol

ChEMBL:

CHEMBL5088480

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).