BioLiP

PDB

BioLiP

PDB CCD ID:

FO8

Number of entries in BioLiP:

Chemical formula:

C29 H35 N7 O2

InChI:

InChI=1S/C29H35N7O2/c37-29-26-5-10-30-28(27(26)31-21-32-29)36-20-23(19-33-36)7-12-34-13-8-25(9-14-34)24-3-1-22(2-4-24)6-11-35-15-17-38-18-16-35/h1-5,10,19-21,25H,6-9,11-18H2,(H,31,32,37)

InChIKey:

NLYFSJWBMSCWSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CCN2CCOCC2)C3CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6
CACTVS 3.385	O=C1NC=Nc2c(nccc12)n3cc(CCN4CCC(CC4)c5ccc(CCN6CCOCC6)cc5)cn3

Name:

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

ChEMBL:

CHEMBL4466130

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).