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BioLiP

PDB CCD ID: KFK
Number of entries in BioLiP: 5
Chemical formula: C25 H29 F2 N5 O
InChI: InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3
InChIKey: SOXNKJCQBRQUMS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C)C)CCOc2c(ccc(c2F)F)c3ccc4c(c3)c(nn4C)CN(C)C
CACTVS 3.385CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C
ACDLabs 12.01Fc1c(F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc4c(C)nn(C)c4C
Name:1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
ChEMBL: CHEMBL4445137
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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