BioLiP

PDB

BioLiP

PDB CCD ID:

HXE

Number of entries in BioLiP:

Chemical formula:

C18 H26 N6 S

InChI:

InChI=1S/C18H26N6S/c1-4-24-11-6-14(7-12-24)23(3)18-20-15-8-13-25-16(15)17(21-18)22(2)10-5-9-19/h8,13-14H,4-7,10-12H2,1-3H3

InChIKey:

MLPWBUBDJOKZOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N

Name:

3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

ChEMBL:

CHEMBL4637123

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).