SEQ2FUN

BioLiP

PDB CCD ID: AK2
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl N6 O S2
InChI: InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Clc1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3
ACDLabs 10.04Clc1cccc(c1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
Name:1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
ChEMBL: CHEMBL482767
DrugBank: DB06134
ZINC: ZINC000040393428
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).