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BioLiP

PDB CCD ID: 255
Number of entries in BioLiP: 2
Chemical formula: C24 H24 N4 O2 S
InChI: InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)
InChIKey: GJTCKUKIFXWJKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2cc3c(cccc3Nc4ccccn4)nc2
CACTVS 3.341CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2cnc3cccc(Nc4ccccn4)c3c2
ACDLabs 10.04O=S(=O)(NC(C)(C)C)c1ccc(cc1)c2cc3c(cccc3nc2)Nc4ncccc4
Name:N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
ChEMBL: CHEMBL250409
DrugBank: DB06933
ZINC: ZINC000016052735
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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