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BioLiP

PDB CCD ID: 4UT
Number of entries in BioLiP: 2
Chemical formula: C27 H29 N5 O2
InChI: InChI=1S/C27H29N5O2/c1-3-31-13-15-32(16-14-31)22-10-7-19(8-11-22)27(33)28-26-24-12-9-21(18-25(24)29-30-26)20-5-4-6-23(17-20)34-2/h4-12,17-18H,3,13-16H2,1-2H3,(H2,28,29,30,33)
InChIKey: LDEZCHXBGZHBFD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4ccc(cc4n[nH]3)c5cccc(c5)OC
CACTVS 3.385CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3[nH]nc4cc(ccc34)c5cccc(OC)c5
ACDLabs 12.01c2(ccc(N1CCN(CC)CC1)cc2)C(=O)Nc3nnc5c3ccc(c4cccc(c4)OC)c5
Name:4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide
ChEMBL: CHEMBL4063676
ZINC: ZINC000230586389
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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