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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50007831   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50068280
PNG
(5-Benzyloxycarbonylamino-pentanoic acid 1,1,3-trio...)
Show SMILES O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C21H22N2O7S/c24-19(12-6-7-13-22-21(26)29-14-16-8-2-1-3-9-16)30-15-23-20(25)17-10-4-5-11-18(17)31(23,27)28/h1-5,8-11H,6-7,12-15H2,(H,22,26)
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n/an/a 1.44E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against human leukocyte elastase.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50068284
PNG
(3-Benzyloxycarbonylamino-propionic acid 1,1,3-trio...)
Show SMILES O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C19H18N2O7S/c22-17(10-11-20-19(24)27-12-14-6-2-1-3-7-14)28-13-21-18(23)15-8-4-5-9-16(15)29(21,25)26/h1-9H,10-13H2,(H,20,24)
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n/an/a 2.26E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against human leukocyte elastase.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50068298
PNG
(4-Benzyloxycarbonylamino-benzoic acid 1,1,3-trioxo...)
Show SMILES O=C(Nc1ccc(cc1)C(=O)OCN1C(=O)c2ccccc2S1(=O)=O)OCc1ccccc1
Show InChI InChI=1S/C23H18N2O7S/c26-21-19-8-4-5-9-20(19)33(29,30)25(21)15-32-22(27)17-10-12-18(13-11-17)24-23(28)31-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,28)
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n/an/a 2.66E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against human leukocyte elastase.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50068280
PNG
(5-Benzyloxycarbonylamino-pentanoic acid 1,1,3-trio...)
Show SMILES O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C21H22N2O7S/c24-19(12-6-7-13-22-21(26)29-14-16-8-2-1-3-9-16)30-15-23-20(25)17-10-4-5-11-18(17)31(23,27)28/h1-5,8-11H,6-7,12-15H2,(H,22,26)
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n/an/a>1.20E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against trypsin.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50068284
PNG
(3-Benzyloxycarbonylamino-propionic acid 1,1,3-trio...)
Show SMILES O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C19H18N2O7S/c22-17(10-11-20-19(24)27-12-14-6-2-1-3-7-14)28-13-21-18(23)15-8-4-5-9-16(15)29(21,25)26/h1-9H,10-13H2,(H,20,24)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against thrombin.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50068284
PNG
(3-Benzyloxycarbonylamino-propionic acid 1,1,3-trio...)
Show SMILES O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C19H18N2O7S/c22-17(10-11-20-19(24)27-12-14-6-2-1-3-7-14)28-13-21-18(23)15-8-4-5-9-16(15)29(21,25)26/h1-9H,10-13H2,(H,20,24)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against urokinase.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50068280
PNG
(5-Benzyloxycarbonylamino-pentanoic acid 1,1,3-trio...)
Show SMILES O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C21H22N2O7S/c24-19(12-6-7-13-22-21(26)29-14-16-8-2-1-3-9-16)30-15-23-20(25)17-10-4-5-11-18(17)31(23,27)28/h1-5,8-11H,6-7,12-15H2,(H,22,26)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against thrombin.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50068284
PNG
(3-Benzyloxycarbonylamino-propionic acid 1,1,3-trio...)
Show SMILES O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C19H18N2O7S/c22-17(10-11-20-19(24)27-12-14-6-2-1-3-7-14)28-13-21-18(23)15-8-4-5-9-16(15)29(21,25)26/h1-9H,10-13H2,(H,20,24)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against Coagulation factor X


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50068298
PNG
(4-Benzyloxycarbonylamino-benzoic acid 1,1,3-trioxo...)
Show SMILES O=C(Nc1ccc(cc1)C(=O)OCN1C(=O)c2ccccc2S1(=O)=O)OCc1ccccc1
Show InChI InChI=1S/C23H18N2O7S/c26-21-19-8-4-5-9-20(19)33(29,30)25(21)15-32-22(27)17-10-12-18(13-11-17)24-23(28)31-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,28)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against thrombin.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50068280
PNG
(5-Benzyloxycarbonylamino-pentanoic acid 1,1,3-trio...)
Show SMILES O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C21H22N2O7S/c24-19(12-6-7-13-22-21(26)29-14-16-8-2-1-3-9-16)30-15-23-20(25)17-10-4-5-11-18(17)31(23,27)28/h1-5,8-11H,6-7,12-15H2,(H,22,26)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against urokinase.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50068284
PNG
(3-Benzyloxycarbonylamino-propionic acid 1,1,3-trio...)
Show SMILES O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C19H18N2O7S/c22-17(10-11-20-19(24)27-12-14-6-2-1-3-7-14)28-13-21-18(23)15-8-4-5-9-16(15)29(21,25)26/h1-9H,10-13H2,(H,20,24)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against plasmin.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50068280
PNG
(5-Benzyloxycarbonylamino-pentanoic acid 1,1,3-trio...)
Show SMILES O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C21H22N2O7S/c24-19(12-6-7-13-22-21(26)29-14-16-8-2-1-3-9-16)30-15-23-20(25)17-10-4-5-11-18(17)31(23,27)28/h1-5,8-11H,6-7,12-15H2,(H,22,26)
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n/an/a>3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against Coagulation factor X


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (Human))
BDBM50068284
PNG
(3-Benzyloxycarbonylamino-propionic acid 1,1,3-trio...)
Show SMILES O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C19H18N2O7S/c22-17(10-11-20-19(24)27-12-14-6-2-1-3-7-14)28-13-21-18(23)15-8-4-5-9-16(15)29(21,25)26/h1-9H,10-13H2,(H,20,24)
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n/an/a 3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against trypsin.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50068280
PNG
(5-Benzyloxycarbonylamino-pentanoic acid 1,1,3-trio...)
Show SMILES O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C21H22N2O7S/c24-19(12-6-7-13-22-21(26)29-14-16-8-2-1-3-9-16)30-15-23-20(25)17-10-4-5-11-18(17)31(23,27)28/h1-5,8-11H,6-7,12-15H2,(H,22,26)
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n/an/a 3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against plasmin.


J Med Chem 41: 4854-60 (1998)


Article DOI: 10.1021/jm9804580
BindingDB Entry DOI: 10.7270/Q21N8083
More data for this
Ligand-Target Pair