BioLiP

PDB

BioLiP

PDB CCD ID:

FQE

Number of entries in BioLiP:

Chemical formula:

C27 H33 N7 O

InChI:

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

InChIKey:

VQBICUVJQVNKBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5
CACTVS 3.385	CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45

Name:

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

ChEMBL:

CHEMBL4438830

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).