BioLiP

PDB

BioLiP

PDB CCD ID:

5U8

Number of entries in BioLiP:

Chemical formula:

C20 H19 F N6 O

InChI:

InChI=1S/C20H19FN6O/c1-26(11-14-2-4-16(21)5-3-14)9-7-15-10-25-27(12-15)19-18-17(6-8-22-19)20(28)24-13-23-18/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,23,24,28)

InChIKey:

NLGUSOLKPNWPKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCc1cnn(c1)c2nccc3C(=O)NC=Nc23)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.4	CN(CCc1cnn(c1)c2c3c(ccn2)C(=O)NC=N3)Cc4ccc(cc4)F

Name:

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

ChEMBL:

CHEMBL3774747

ZINC:

ZINC000263620798

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).