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3 similar compounds to monomer 50180118

Compile data set for download or QSAR
Wt: 212.3
BDBM50173507
Wt: 280.4
BDBM50173516
Wt: 348.5
BDBM50180114

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50173507,50173516,50180114   
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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50180114
PNG
(3,5-dimethyl-5-((2E,6E)-3,7,11-trimethyldodeca-2,6...)
Show SMILES CC1C(=O)SC(C)(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
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 CC1C(=O)SC(C)(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=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
CHEMBL
PC cid
PC sid
UniChem

Similars

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)
BDBM50173516
PNG
(3,5-dimethyl-5-((2E)-3,7-dimethyloct-2,6-dienyl)-4...)
Show SMILES CC1C(=O)SC(C)(C\C=C(/C)CCC=C(C)C)C1=O
Show InChI InChI=1S/C16H24O2S/c1-11(2)7-6-8-12(3)9-10-16(5)14(17)13(4)15(18)19-16/h7,9,13H,6,8,10H2,1-5H3/b12-9+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50173507
PNG
(3,5-dimethyl-4-hydroxy-5-(3-methylbut-2-enyl)-5H-t...)
Show SMILES CC1C(=O)SC(C)(CC=C(C)C)C1=O
Show InChI InChI=1S/C11H16O2S/c1-7(2)5-6-11(4)9(12)8(3)10(13)14-11/h5,8H,6H2,1-4H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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 KasA 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