BioLiP

PDB

BioLiP

PDB CCD ID:

BK1

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5

InChI:

InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)

InChIKey:

QFGDRGRJMYSRIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)C)N
OpenEye OEToolkits 1.7.0	CC(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
CACTVS 3.352	CC(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14

Name:

1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
4-Amino-1-iso-propyl-3-(1-naphthylmethyl)pyrazolo[3,4-d]pyrimidine

ChEMBL:

CHEMBL1231370

ZINC:

ZINC000058638497

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).