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BDBM104912 CHEMBL493936::US8569313, Inhibitor 24

SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCC(C1)C(N)=O

InChI Key: InChIKey=JINHXQDDSOFEQJ-ZYZRXSCRSA-N

Data: 6 KI

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 6 hits for monomerid = 104912   
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
Hepatocyte growth factor activator/Serine protease hepsin/Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))
BDBM104912
PNG
(CHEMBL493936 | US8569313, Inhibitor 24)
Show SMILES NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCC(C1)C(N)=O |r|
Show InChI InChI=1S/C25H33N7O5S/c26-10-9-22(33)30-19-7-2-8-20(14-19)38(36,37)31-21(13-16-4-1-5-17(12-16)23(27)28)25(35)32-11-3-6-18(15-32)24(29)34/h1-2,4-5,7-8,12,14,18,21,31H,3,6,9-11,13,15,26H2,(H3,27,28)(H2,29,34)(H,30,33)/t18?,21-/m0/s1
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US Patent
30.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition assay using matriptase enzyme


US Patent US8569313 (2013)


BindingDB Entry DOI: 10.7270/Q2639ND5
More data for this
Ligand-Target Pair
Hepatocyte growth factor activator/Serine protease hepsin/Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))
BDBM104912
PNG
(CHEMBL493936 | US8569313, Inhibitor 24)
Show SMILES NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCC(C1)C(N)=O |r|
Show InChI InChI=1S/C25H33N7O5S/c26-10-9-22(33)30-19-7-2-8-20(14-19)38(36,37)31-21(13-16-4-1-5-17(12-16)23(27)28)25(35)32-11-3-6-18(15-32)24(29)34/h1-2,4-5,7-8,12,14,18,21,31H,3,6,9-11,13,15,26H2,(H3,27,28)(H2,29,34)(H,30,33)/t18?,21-/m0/s1
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Article
PubMed
31n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)


Bioorg Med Chem Lett 19: 1960-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.047
BindingDB Entry DOI: 10.7270/Q2J96681
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM104912
PNG
(CHEMBL493936 | US8569313, Inhibitor 24)
Show SMILES NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCC(C1)C(N)=O |r|
Show InChI InChI=1S/C25H33N7O5S/c26-10-9-22(33)30-19-7-2-8-20(14-19)38(36,37)31-21(13-16-4-1-5-17(12-16)23(27)28)25(35)32-11-3-6-18(15-32)24(29)34/h1-2,4-5,7-8,12,14,18,21,31H,3,6,9-11,13,15,26H2,(H3,27,28)(H2,29,34)(H,30,33)/t18?,21-/m0/s1
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Article
PubMed
1.30E+3n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

Curated by ChEMBL


Assay Description
Inhibition of plasmin (unknown origin)


Bioorg Med Chem Lett 19: 1960-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.047
BindingDB Entry DOI: 10.7270/Q2J96681
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM104912
PNG
(CHEMBL493936 | US8569313, Inhibitor 24)
Show SMILES NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCC(C1)C(N)=O |r|
Show InChI InChI=1S/C25H33N7O5S/c26-10-9-22(33)30-19-7-2-8-20(14-19)38(36,37)31-21(13-16-4-1-5-17(12-16)23(27)28)25(35)32-11-3-6-18(15-32)24(29)34/h1-2,4-5,7-8,12,14,18,21,31H,3,6,9-11,13,15,26H2,(H3,27,28)(H2,29,34)(H,30,33)/t18?,21-/m0/s1
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Article
PubMed
2.10E+3n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


Bioorg Med Chem Lett 19: 1960-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.047
BindingDB Entry DOI: 10.7270/Q2J96681
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM104912
PNG
(CHEMBL493936 | US8569313, Inhibitor 24)
Show SMILES NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCC(C1)C(N)=O |r|
Show InChI InChI=1S/C25H33N7O5S/c26-10-9-22(33)30-19-7-2-8-20(14-19)38(36,37)31-21(13-16-4-1-5-17(12-16)23(27)28)25(35)32-11-3-6-18(15-32)24(29)34/h1-2,4-5,7-8,12,14,18,21,31H,3,6,9-11,13,15,26H2,(H3,27,28)(H2,29,34)(H,30,33)/t18?,21-/m0/s1
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Article
PubMed
7.40E+3n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

Curated by ChEMBL


Assay Description
Inhibition of uPA (unknown origin)


Bioorg Med Chem Lett 19: 1960-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.047
BindingDB Entry DOI: 10.7270/Q2J96681
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM104912
PNG
(CHEMBL493936 | US8569313, Inhibitor 24)
Show SMILES NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCC(C1)C(N)=O |r|
Show InChI InChI=1S/C25H33N7O5S/c26-10-9-22(33)30-19-7-2-8-20(14-19)38(36,37)31-21(13-16-4-1-5-17(12-16)23(27)28)25(35)32-11-3-6-18(15-32)24(29)34/h1-2,4-5,7-8,12,14,18,21,31H,3,6,9-11,13,15,26H2,(H3,27,28)(H2,29,34)(H,30,33)/t18?,21-/m0/s1
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Article
PubMed
1.50E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 1960-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.047
BindingDB Entry DOI: 10.7270/Q2J96681
More data for this
Ligand-Target Pair