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BioLiP

PDB CCD ID: EZR
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N7 O
InChI: InChI=1S/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-19-8-6-16(14-21(19)30-31-24)18-9-7-17(27)15-23(18)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31)
InChIKey: XONAFDRMWJEXGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc(N6CCN(C)CC6)c5n4)c2
ACDLabs 10.04O(c1cc(N)ccc1c2cc3c(cc2)c(nn3)c6nc5c(N4CCN(C)CC4)cccc5n6)C
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(cc5[nH]n4)c6ccc(cc6OC)N
Name:3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
ChEMBL: CHEMBL471790
ZINC: ZINC000039225608
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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