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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thioredoxin reductase 1, cytoplasmic' and Ligand = 'BDBM50236319'   
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
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50236319
PNG
(CHEMBL4101407)
Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(\C=C\C(=O)c2ccccc2)c1 |t:3,6|
Show InChI InChI=1S/C24H29N5O3/c1-24(2)28-22(25)27-23(26)29(24)32-16-7-6-15-31-20-12-8-9-18(17-20)13-14-21(30)19-10-4-3-5-11-19/h3-5,8-14,17H,6-7,15-16H2,1-2H3,(H4,25,26,27,28)/b14-13+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.80E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibitory concentration was evaluated against Farnesyltransferase in the farnesylation of H-ras protein


J Med Chem 60: 1734-1745 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01253
BindingDB Entry DOI: 10.7270/Q2FJ2K2V
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50236319
PNG
(CHEMBL4101407)
Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(\C=C\C(=O)c2ccccc2)c1 |t:3,6|
Show InChI InChI=1S/C24H29N5O3/c1-24(2)28-22(25)27-23(26)29(24)32-16-7-6-15-31-20-12-8-9-18(17-20)13-14-21(30)19-10-4-3-5-11-19/h3-5,8-14,17H,6-7,15-16H2,1-2H3,(H4,25,26,27,28)/b14-13+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay


J Med Chem 60: 1734-1745 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01253
BindingDB Entry DOI: 10.7270/Q2FJ2K2V
More data for this
Ligand-Target Pair