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BioLiP

PDB CCD ID: EZV
Number of entries in BioLiP: 3
Chemical formula: C25 H25 N7
InChI: InChI=1S/C25H25N7/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-7-17(15-21(19)29-30-23)16-5-8-18(26)9-6-16/h2-10,15H,11-14,26H2,1H3,(H,27,28)(H,29,30)
InChIKey: LPSCCOBGZSKECZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1CCN(CC1)c2cccc3nc([nH]c23)c4n[nH]c5cc(ccc45)c6ccc(N)cc6
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2cccc3c2[nH]c(n3)c4c5ccc(cc5[nH]n4)c6ccc(cc6)N
ACDLabs 10.04n3nc2cc(c1ccc(N)cc1)ccc2c3c6nc5c(c(N4CCN(C)CC4)ccc5)n6
Name:4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
ChEMBL: CHEMBL480391
ZINC: ZINC000037857353
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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