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BioLiP

PDB CCD ID: T3X
Number of entries in BioLiP: 6
Chemical formula: C29 H27 F3 N6 O
InChI: InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
InChIKey: TZKBVRDEOITLRB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C#Cc2cc3cn[nH]c3nc2)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
CACTVS 3.385CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1CN1CCN(C)CC1)NC(=O)c1cc(C#Cc2cc3cn[NH]c3nc2)c(C)cc1
Name:4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
ChEMBL: CHEMBL2316582
DrugBank: DB16185
ZINC: ZINC000095594040
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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