BioLiP

PDB

BioLiP

PDB CCD ID:

K10

Number of entries in BioLiP:

Chemical formula:

C18 H23 N5

InChI:

InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)

InChIKey:

QUPXEJURIFFVSX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
OpenEye OEToolkits 1.5.0	Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N)C
ACDLabs 10.04	n1c(c2c(nc1)n(nc2Cc3cc(ccc3C)C)C(C)(C)C)N

Name:

1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE

ChEMBL:

CHEMBL411930

DrugBank:

DB08035

ZINC:

ZINC000029050717

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).