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PubMed code 23406473

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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
Triosephosphate isomerase (TIM)


(Trypanosoma brucei)
BDBM246598
PNG
(TIM inhibitor, 3)
Show SMILES [O-][N+](=O)c1ccc(C=C2C(=O)N(Cc3ccccc3)SN(Cc3ccccc3)C2=O)o1
Show InChI InChI=1S/C22H17N3O5S/c26-21-19(13-18-11-12-20(30-18)25(28)29)22(27)24(15-17-9-5-2-6-10-17)31-23(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40E+4n/an/an/an/a7.437



Universidad de la República



Assay Description
The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...


J Enzyme Inhib Med Chem 29: 198-204 (2014)


Article DOI: 10.3109/14756366.2013.765415
BindingDB Entry DOI: 10.7270/Q27S7MPS
More data for this
Ligand-Target Pair
Triosephosphate isomerase (TIM)


(Homo sapiens (Human))
BDBM246596
PNG
(TIM inhibitor, 1)
Show SMILES Cc1ccc(cc1)-c1nsc(=O)[nH]1
Show InChI InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+5n/an/an/an/a7.437



Universidad de la República



Assay Description
The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...


J Enzyme Inhib Med Chem 29: 198-204 (2014)


Article DOI: 10.3109/14756366.2013.765415
BindingDB Entry DOI: 10.7270/Q27S7MPS
More data for this
Ligand-Target Pair
Triosephosphate isomerase (TIM)


(Homo sapiens (Human))
BDBM246597
PNG
(TIM inhibitor, 2)
Show SMILES Oc1ccc2nc3cc(Cl)c(Cl)cc3nc2c1
Show InChI InChI=1S/C12H6Cl2N2O/c13-7-4-11-12(5-8(7)14)16-10-3-6(17)1-2-9(10)15-11/h1-5,17H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.437



Universidad de la República



Assay Description
The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...


J Enzyme Inhib Med Chem 29: 198-204 (2014)


Article DOI: 10.3109/14756366.2013.765415
BindingDB Entry DOI: 10.7270/Q27S7MPS
More data for this
Ligand-Target Pair
Triosephosphate isomerase (TIM)


(Homo sapiens (Human))
BDBM246598
PNG
(TIM inhibitor, 3)
Show SMILES [O-][N+](=O)c1ccc(C=C2C(=O)N(Cc3ccccc3)SN(Cc3ccccc3)C2=O)o1
Show InChI InChI=1S/C22H17N3O5S/c26-21-19(13-18-11-12-20(30-18)25(28)29)22(27)24(15-17-9-5-2-6-10-17)31-23(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.437



Universidad de la República



Assay Description
The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...


J Enzyme Inhib Med Chem 29: 198-204 (2014)


Article DOI: 10.3109/14756366.2013.765415
BindingDB Entry DOI: 10.7270/Q27S7MPS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%