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BDBM50155629 5-Chloro-thiophene-2-carboxylic acid {(R)-2-methoxy-1-[3-methyl-4-(3-oxo-morpholin-4-yl)-phenylcarbamoyl]-ethyl}-amide::CHEMBL364838

SMILES: COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1

InChI Key: InChIKey=ZJKUSSXXGFPAIZ-CQSZACIVSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50155629   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50155629
PNG
(5-Chloro-thiophene-2-carboxylic acid {(R)-2-methox...)
Show SMILES COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
Show InChI InChI=1S/C20H22ClN3O5S/c1-12-9-13(3-4-15(12)24-7-8-29-11-18(24)25)22-19(26)14(10-28-2)23-20(27)16-5-6-17(21)30-16/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,26)(H,23,27)/t14-/m1/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human serine protease factor Xa


Bioorg Med Chem Lett 14: 5817-22 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.043
BindingDB Entry DOI: 10.7270/Q2FX78ZG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50155629
PNG
(5-Chloro-thiophene-2-carboxylic acid {(R)-2-methox...)
Show SMILES COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
Show InChI InChI=1S/C20H22ClN3O5S/c1-12-9-13(3-4-15(12)24-7-8-29-11-18(24)25)22-19(26)14(10-28-2)23-20(27)16-5-6-17(21)30-16/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,26)(H,23,27)/t14-/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 53: 6243-74 (2010)


Article DOI: 10.1021/jm100146h
BindingDB Entry DOI: 10.7270/Q2CR5VBB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50155629
PNG
(5-Chloro-thiophene-2-carboxylic acid {(R)-2-methox...)
Show SMILES COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
Show InChI InChI=1S/C20H22ClN3O5S/c1-12-9-13(3-4-15(12)24-7-8-29-11-18(24)25)22-19(26)14(10-28-2)23-20(27)16-5-6-17(21)30-16/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,26)(H,23,27)/t14-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human thrombin activity


Bioorg Med Chem Lett 14: 5817-22 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.043
BindingDB Entry DOI: 10.7270/Q2FX78ZG
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50155629
PNG
(5-Chloro-thiophene-2-carboxylic acid {(R)-2-methox...)
Show SMILES COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
Show InChI InChI=1S/C20H22ClN3O5S/c1-12-9-13(3-4-15(12)24-7-8-29-11-18(24)25)22-19(26)14(10-28-2)23-20(27)16-5-6-17(21)30-16/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,26)(H,23,27)/t14-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human trypsin activity


Bioorg Med Chem Lett 14: 5817-22 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.043
BindingDB Entry DOI: 10.7270/Q2FX78ZG
More data for this
Ligand-Target Pair