BioLiP

PDB

BioLiP

PDB CCD ID:

KI4

Number of entries in BioLiP:

Chemical formula:

C22 H18 N8 O

InChI:

InChI=1S/C22H18N8O/c1-29-12-18(21(28-29)25-17-10-23-14-24-11-17)22(31)26-16-6-4-5-15(9-16)19-13-30-8-3-2-7-20(30)27-19/h2-14H,1H3,(H,25,28)(H,26,31)

InChIKey:

BRDFXUKUYCJISF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(C(=O)Nc2cccc(c2)c3cn4ccccc4n3)c(Nc5cncnc5)n1
OpenEye OEToolkits 2.0.7	Cn1cc(c(n1)Nc2cncnc2)C(=O)Nc3cccc(c3)c4cn5ccccc5n4
ACDLabs 12.01	Cn1cc(c(Nc2cncnc2)n1)C(=O)Nc1cc(ccc1)c1cn2ccccc2n1

Name:

N-{3-[(4R)-imidazo[1,2-a]pyridin-2-yl]phenyl}-1-methyl-3-[(pyrimidin-5-yl)amino]-1H-pyrazole-4-carboxamide

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).