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BioLiP

PDB CCD ID: GAX
Number of entries in BioLiP: 5
Chemical formula: C19 H20 N6 O3 S2
InChI: InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)
InChIKey: NJPVZSIGDRLLTD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc1cccc(c1)S(=O)(=O)N3CCN(c2ncccc2)CC3)Nc4nccs4
CACTVS 3.341O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4ccccn4
OpenEye OEToolkits 1.5.0c1ccnc(c1)N2CCN(CC2)S(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs4
Name:1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
DrugBank: DB07817
ZINC: ZINC000016052530
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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