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BioLiP

PDB CCD ID: BK8
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N5 O
InChI: InChI=1S/C24H27N5O/c1-2-30-20-6-5-17-13-19(4-3-18(17)14-20)21-11-16(15-29-9-7-26-8-10-29)12-22-23(21)24(25)28-27-22/h3-6,11-14,26H,2,7-10,15H2,1H3,(H3,25,27,28)
InChIKey: ZBGMTSWSDGHDMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOc1ccc2cc(ccc2c1)c3cc(cc4c3c([nH]n4)N)CN5CCNCC5
CACTVS 3.385CCOc1ccc2cc(ccc2c1)c3cc(CN4CCNCC4)cc5n[nH]c(N)c35
ACDLabs 12.01Nc1nnc2c1c(cc(c2)CN3CCNCC3)c4ccc5c(c4)ccc(c5)OCC
Name:4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine
ZINC: ZINC000584905537
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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