BioLiP

PDB

BioLiP

PDB CCD ID:

FQB

Number of entries in BioLiP:

Chemical formula:

C27 H33 N7 O

InChI:

InChI=1S/C27H33N7O/c1-32(2)13-8-20-3-5-22(6-4-20)23-10-15-33(16-11-23)14-9-21-17-31-34(18-21)26-25-24(7-12-28-26)27(35)30-19-29-25/h3-7,12,17-19,23H,8-11,13-16H2,1-2H3,(H,29,30,35)

InChIKey:

YSKANQRCYYKDSC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCc1ccc(cc1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
OpenEye OEToolkits 2.0.6	CN(C)CCc1ccc(cc1)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5

Name:

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

ChEMBL:

CHEMBL4585876

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).