SEQ2FUN

BioLiP

PDB CCD ID: 39I
Number of entries in BioLiP: 3
Chemical formula: C19 H18 N6 S
InChI: InChI=1S/C19H18N6S/c1-2-4-12(5-3-1)11-20-19-21-14-8-9-26-17(14)18(23-19)22-16-10-15(24-25-16)13-6-7-13/h1-5,8-10,13H,6-7,11H2,(H3,20,21,22,23,24,25)
InChIKey: TVUWQDLBEOZVOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CC1c2cc([nH]n2)Nc3nc(NCc4ccccc4)nc5ccsc35
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2nc3ccsc3c(n2)Nc4cc(n[nH]4)C5CC5
Name:~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL1997924
ZINC: ZINC000063539379
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).