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BioLiP

PDB CCD ID: IDV
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N5 O3 S
InChI: InChI=1S/C19H21N5O3S/c1-24(2)28(26,27)23-15-5-3-4-13(10-15)14-8-9-16-17(11-14)21-22-18(16)20-19(25)12-6-7-12/h3-5,8-12,23H,6-7H2,1-2H3,(H2,20,21,22,25)
InChIKey: GXQWWDBZTZLIAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)[S](=O)(=O)Nc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2
OpenEye OEToolkits 2.0.4CN(C)S(=O)(=O)Nc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4
ACDLabs 12.01c1cc(cc(NS(=O)(N(C)C)=O)c1)c2cc4c(cc2)c(NC(=O)C3CC3)nn4
Name:N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
ChEMBL: CHEMBL4452360
ZINC: ZINC000584905601
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)(download the PDF file).
  • 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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