BioLiP

PDB

BioLiP

PDB CCD ID:

934

Number of entries in BioLiP:

Chemical formula:

C19 H23 N7 O

InChI:

InChI=1S/C19H23N7O/c1-13(27)26-8-6-15(7-9-26)22-17-5-3-4-14-10-20-19(24-18(14)17)23-16-11-21-25(2)12-16/h3-5,10-12,15,22H,6-9H2,1-2H3,(H,20,23,24)

InChIKey:

MYAXOPAVZLMPET-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(Nc2ncc3cccc(NC4CCN(CC4)C(C)=O)c3n2)cn1
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC(CC1)Nc2cccc3c2nc(nc3)Nc4cnn(c4)C

Name:

1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone;
1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one

ChEMBL:

CHEMBL5084809

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).