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BDBM50098595 CHEMBL3594314

SMILES: CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2

InChI Key: InChIKey=YLOURKKYJRCESD-KSTXGFNDNA-N

Data: 9 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 9 hits for monomerid = 50098595   
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))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human Tissue factor/factor 7a


J Med Chem 59: 4007-18 (2016)


BindingDB Entry DOI: 10.7270/Q2B56MNP
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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1.60n/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
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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100n/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
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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830n/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
Coagulation factor X


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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1.00E+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
Plasma kallikrein


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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1.70E+3n/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))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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2.70E+3n/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))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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6.70E+3n/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
Coagulation factor IX


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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1.60E+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