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BDBM50068280 5-Benzyloxycarbonylamino-pentanoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester::CHEMBL341885

SMILES: O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O

InChI Key: InChIKey=YPSXMLHFZYLLMR-UHFFFAOYSA-N

Data: 6 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50068280   
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
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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UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
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))
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
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
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
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
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