BioLiP

PDB

BioLiP

PDB CCD ID:

FQQ

Number of entries in BioLiP:

Chemical formula:

C24 H25 Cl N6 O

InChI:

InChI=1S/C24H25ClN6O/c1-24(18-3-2-4-19(25)13-18)7-11-30(12-8-24)10-6-17-14-29-31(15-17)22-21-20(5-9-26-22)23(32)28-16-27-21/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,27,28,32)

InChIKey:

BPCMQRINPLMHHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4)c5cccc(c5)Cl
CACTVS 3.385	CC1(CCN(CCc2cnn(c2)c3nccc4C(=O)NC=Nc34)CC1)c5cccc(Cl)c5

Name:

8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

ChEMBL:

CHEMBL4573390

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).