BioLiP

PDB

BioLiP

PDB CCD ID:

NBW

Number of entries in BioLiP:

Chemical formula:

C23 H30 N8 O2

InChI:

InChI=1S/C23H30N8O2/c1-23(9-10-23)33-20-19-17(5-6-18(26-19)21(32)29(2)3)27-22(28-20)25-15-13-24-31(14-15)16-7-11-30(4)12-8-16/h5-6,13-14,16H,7-12H2,1-4H3,(H,25,27,28)

InChIKey:

LBHMENCKRXLUJV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CC1)Oc2c3c(ccc(n3)C(=O)N(C)C)nc(n2)Nc4cnn(c4)C5CCN(CC5)C
CACTVS 3.385	CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)C(=O)N(C)C)cn2

Name:

~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide

ChEMBL:

CHEMBL5275280

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).