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BDBM50180114 3,5-dimethyl-5-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-5H-thiophen-2-one::CHEMBL199771

SMILES: [#6]-[#6]-1-[#6](=O)-[#16]C([#6])([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]-1=O

InChI Key: InChIKey=GWRYTIHYLBUMGQ-IUBLYSDUSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50180114   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3-oxoacyl-[acyl-carrier-protein] synthase 2


(Mycobacterium tuberculosis)
BDBM50180114
PNG
(3,5-dimethyl-5-((2E,6E)-3,7,11-trimethyldodeca-2,6...)
Show SMILES [#6]-[#6]-1-[#6](=O)-[#16]C([#6])([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]-1=O
Show InChI InChI=1S/C21H32O2S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-21(6)19(22)18(5)20(23)24-21/h9,11,13,18H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasB from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180114
PNG
(3,5-dimethyl-5-((2E,6E)-3,7,11-trimethyldodeca-2,6...)
Show SMILES [#6]-[#6]-1-[#6](=O)-[#16]C([#6])([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]-1=O
Show InChI InChI=1S/C21H32O2S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-21(6)19(22)18(5)20(23)24-21/h9,11,13,18H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against FabH from Escherichia coli ANSI


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair