BioLiP

PDB

BioLiP

PDB CCD ID:

KS5

Number of entries in BioLiP:

Chemical formula:

C17 H16 N6

InChI:

InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)

InChIKey:

GEZALMMCQYDFML-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14
ACDLabs 10.04	n1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N
OpenEye OEToolkits 1.5.0	CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)N

Name:

1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL1233882

DrugBank:

DB08054

ZINC:

ZINC000020148983

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).