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BioLiP

PDB CCD ID: DG7
Number of entries in BioLiP: 1
Chemical formula: C26 H30 N6 O2 S
InChI: InChI=1S/C26H30N6O2S/c1-18-7-9-21(10-8-18)32-23(14-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-13-34-16-19-6-5-12-27-15-19/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H2,28,29,30,33)
InChIKey: FNKUETGWXHXSHJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4cccnc4
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C
ACDLabs 12.01O=C(Nc1nc(cs1)CCOCc2cccnc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea;
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-3-ylmethoxy)ethyl)thiazol-2-yl)urea
ChEMBL: CHEMBL1940501
ZINC: ZINC000082158463
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).
  • 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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