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BioLiP

PDB CCD ID: EZ9
Number of entries in BioLiP: 2
Chemical formula: C26 H23 F4 N7 O3
InChI: InChI=1S/C26H23F4N7O3/c1-4-31-17-8-14(27)7-15-19-21(37-6-5-18(36-37)26(28,29)30)16(11-32-22(19)35-20(15)17)13-9-33-24(34-10-13)40-12-25(2,3)23(38)39/h5-11,31H,4,12H2,1-3H3,(H,32,35)(H,38,39)
InChIKey: KAPAQIUVYZBYAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNc1cc(F)cc2c1[nH]c3ncc(c4cnc(OCC(C)(C)C(O)=O)nc4)c(n5ccc(n5)C(F)(F)F)c23
OpenEye OEToolkits 2.0.7CCNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)OCC(C)(C)C(=O)O)n5ccc(n5)C(F)(F)F)F
Name:3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
ChEMBL: CHEMBL4792220
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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