BioLiP

PDB

BioLiP

PDB CCD ID:

FNQ

Number of entries in BioLiP:

Chemical formula:

C28 H27 N7 O

InChI:

InChI=1S/C28H27N7O/c36-28-25-7-12-30-27(26(25)31-19-32-28)35-18-20(16-33-35)8-13-34-14-9-23(10-15-34)21-3-5-22(6-4-21)24-2-1-11-29-17-24/h1-7,11-12,16-19,23H,8-10,13-15H2,(H,31,32,36)

InChIKey:

JRDMCDIQZVMPPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cnc1)c2ccc(cc2)C3CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6
CACTVS 3.385	O=C1NC=Nc2c1ccnc2n3cc(CCN4CCC(CC4)c5ccc(cc5)c6cccnc6)cn3

Name:

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

ChEMBL:

CHEMBL4559561

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).