BioLiP

PDB

BioLiP

PDB CCD ID:

B7R

Number of entries in BioLiP:

Chemical formula:

C24 H28 N10 O

InChI:

InChI=1S/C24H28N10O/c1-24(6-7-24)31-21-20-19(5-10-33(22(20)35)18-12-25-15-26-13-18)29-23(30-21)28-16-11-27-34(14-16)17-3-8-32(2)9-4-17/h5,10-15,17H,3-4,6-9H2,1-2H3,(H2,28,29,30,31)

InChIKey:

DDQTUBYTBBXGML-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C=Cc5n3)c6cncnc6)cn2
OpenEye OEToolkits 2.0.7	CC1(CC1)Nc2c3c(nc(n2)Nc4cnn(c4)C5CCN(CC5)C)C=CN(C3=O)c6cncnc6

Name:

4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one

ChEMBL:

CHEMBL5191035

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).