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BioLiP

PDB CCD ID: 1K3
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N6 O
InChI: InChI=1S/C24H26N6O/c1-28-14-16-29(17-15-28)20-10-8-19(9-11-20)25-24-26-23-5-3-4-22(30(23)27-24)18-6-12-21(31-2)13-7-18/h3-13H,14-17H2,1-2H3,(H,25,27)
InChIKey: DPVQBIWIVWTDRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)c2cccc3nc(Nc4ccc(cc4)N5CCN(C)CC5)nn23
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)Nc3nc4cccc(n4n3)c5ccc(cc5)OC
ACDLabs 12.01n2c5cccc(c1ccc(OC)cc1)n5nc2Nc4ccc(N3CCN(C)CC3)cc4
Name:5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
ChEMBL: CHEMBL2414544
ZINC: ZINC000095921398
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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