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BioLiP Library

PDB CCD ID: AK1
Number of entries in BioLiP: 1
Chemical formula: C19 H15 F3 N6 O S2
InChI: InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
InChIKey: JJHXPDTVQKWKHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
CACTVS 3.341FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F
Name:1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
ChEMBL: CHEMBL472193
DrugBank: DB07360
ZINC: ZINC000020149037
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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