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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: GKI
Number of entries in BioLiP: 4
Chemical formula: C19 H28 N4 O S
InChI: InChI=1S/C19H28N4OS/c1-12(2)5-6-15-17(14(4)24)13(3)21-18(15)16-11-25-19(22-16)23-9-7-20-8-10-23/h11-12,20-21H,5-10H2,1-4H3
InChIKey: FEVXGFVVUGZYTO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C
CACTVS 3.385CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
Name:1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
ChEMBL: CHEMBL5172147

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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