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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Prothrombin' and Ligand = 'BDBM50003742'   
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
Prothrombin


(Homo sapiens (Human))
BDBM50003742
PNG
((Lactone1)N-[4-(6-Methylene-2-oxo-tetrahydro-pyran...)
Show SMILES NC(=N)NCc1ccc(cc1)C1CCC(=C)OC1=O
Show InChI InChI=1S/C14H17N3O2/c1-9-2-7-12(13(18)19-9)11-5-3-10(4-6-11)8-17-14(15)16/h3-6,12H,1-2,7-8H2,(H4,15,16,17)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
3.79E+4n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against the enzyme thrombin


J Med Chem 35: 4297-305 (1992)


BindingDB Entry DOI: 10.7270/Q2TD9W9D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50003742
PNG
((Lactone1)N-[4-(6-Methylene-2-oxo-tetrahydro-pyran...)
Show SMILES NC(=N)NCc1ccc(cc1)C1CCC(=C)OC1=O
Show InChI InChI=1S/C14H17N3O2/c1-9-2-7-12(13(18)19-9)11-5-3-10(4-6-11)8-17-14(15)16/h3-6,12H,1-2,7-8H2,(H4,15,16,17)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/an/an/an/a 0.000100n/an/an/a


TBA

Assay Description
Rate constant of deacylation for thrombin


Citation and Details

BindingDB Entry DOI: 10.7270/Q25M67W6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50003742
PNG
((Lactone1)N-[4-(6-Methylene-2-oxo-tetrahydro-pyran...)
Show SMILES NC(=N)NCc1ccc(cc1)C1CCC(=C)OC1=O
Show InChI InChI=1S/C14H17N3O2/c1-9-2-7-12(13(18)19-9)11-5-3-10(4-6-11)8-17-14(15)16/h3-6,12H,1-2,7-8H2,(H4,15,16,17)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/an/an/a 0.000100n/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Compound was tested for the rate constant of deacylation against thrombin


J Med Chem 35: 4297-305 (1992)


BindingDB Entry DOI: 10.7270/Q2TD9W9D
More data for this
Ligand-Target Pair