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BioLiP

PDB CCD ID: IDK
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N4 O3 S
InChI: InChI=1S/C21H22N4O3S/c26-21(14-6-7-14)22-20-18-9-8-16(11-19(18)23-24-20)15-2-1-3-17(10-15)25-29(27,28)12-13-4-5-13/h1-3,8-11,13-14,25H,4-7,12H2,(H2,22,23,24,26)
InChIKey: USXZHEGWWNBLBI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)NS(=O)(=O)CC2CC2)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5
CACTVS 3.385O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)CC4CC4)c3)C5CC5
ACDLabs 12.01c2(cccc(NS(=O)(CC1CC1)=O)c2)c5cc4nnc(NC(=O)C3CC3)c4cc5
Name:N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
ChEMBL: CHEMBL4534959
ZINC: ZINC000584905604
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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