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BDBM50098596 CHEMBL3594313

SMILES: CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2

InChI Key: InChIKey=HLENBKTVSREWEE-CYLJNIGPNA-N

Data: 8 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 8 hits for monomerid = 50098596   
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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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41n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human APC measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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58n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human trypsin measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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180n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using S2238 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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1.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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5.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F10a using S2222 as substrate measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2 |r|
Show InChI InChI=1/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/s2
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3.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human F9a measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair