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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 294.7
BDBM70422

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM70422
PNG
(3-chloranyl-1-(2,4-dimethylphenyl)-4-(2-hydroxyeth...)
Show SMILES Cc1ccc(c(C)c1)-n1c(O)c(Cl)c(NCC=O)c1O |(5.79,-7.3,;5.79,-5.76,;7.12,-4.99,;7.12,-3.45,;5.79,-2.68,;4.46,-3.45,;3.12,-2.68,;4.46,-4.99,;5.79,-1.14,;4.54,-.24,;3.08,-.71,;5.02,1.23,;4.12,2.47,;6.56,1.23,;7.47,2.47,;6.84,3.88,;7.74,5.12,;7.12,6.53,;7.04,-.24,;8.5,-.71,)|
Show InChI InChI=1S/C14H15ClN2O3/c1-8-3-4-10(9(2)7-8)17-13(19)11(15)12(14(17)20)16-5-6-18/h3-4,6-7,16,19-20H,5H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.08E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP-RecA intein, protein splicing, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, whi...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DR2SX9
More data for this
Ligand-Target Pair
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM70422
PNG
(3-chloranyl-1-(2,4-dimethylphenyl)-4-(2-hydroxyeth...)
Show SMILES Cc1ccc(c(C)c1)-n1c(O)c(Cl)c(NCC=O)c1O |(5.79,-7.3,;5.79,-5.76,;7.12,-4.99,;7.12,-3.45,;5.79,-2.68,;4.46,-3.45,;3.12,-2.68,;4.46,-4.99,;5.79,-1.14,;4.54,-.24,;3.08,-.71,;5.02,1.23,;4.12,2.47,;6.56,1.23,;7.47,2.47,;6.84,3.88,;7.74,5.12,;7.12,6.53,;7.04,-.24,;8.5,-.71,)|
Show InChI InChI=1S/C14H15ClN2O3/c1-8-3-4-10(9(2)7-8)17-13(19)11(15)12(14(17)20)16-5-6-18/h3-4,6-7,16,19-20H,5H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 5.74E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, which interrupt the DnaB, RecA, a...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FN14NR
More data for this
Ligand-Target Pair