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PubMed code 15115382

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50145689
PNG
(CHEMBL80844 | [1-[(S)-2-((R)-2-Benzyloxycarbonylam...)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#8])-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6]-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])P(=O)([#8]-c1ccccc1)[#8]-c1ccccc1
Show InChI InChI=1S/C35H39N6O8P/c1-24(38-33(44)30(22-42)40-35(45)47-23-26-11-5-2-6-12-26)32(43)41-31(21-25-17-19-27(20-18-25)39-34(36)37)50(46,48-28-13-7-3-8-14-28)49-29-15-9-4-10-16-29/h2-20,24,30-31,42H,21-23H2,1H3,(H,38,44)(H,40,45)(H,41,43)(H4,36,37,39)/t24-,30+,31?/m0/s1
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PubMed
n/an/a 57n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Urokinase-type plasminogen activator


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50145688
PNG
(CHEMBL311067 | benzyl (R)-1-((S)-1-(1-(diphenoxyph...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(N)=N)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C31H39N6O8P/c1-22(35-29(40)26(20-38)36-31(41)43-21-23-12-5-2-6-13-23)28(39)37-27(18-11-19-34-30(32)33)46(42,44-24-14-7-3-8-15-24)45-25-16-9-4-10-17-25/h2-10,12-17,22,26-27,38H,11,18-21H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H4,32,33,34)/t22-,26+,27?/m0/s1
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n/an/a 61n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Urokinase-type plasminogen activator


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50145690
PNG
(CHEMBL80977 | {1-[(S)-2-((R)-2-Benzyloxycarbonylam...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(N)=N)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C32H41N6O8P/c1-23(36-30(41)27(21-39)37-32(42)44-22-24-13-5-2-6-14-24)29(40)38-28(19-11-12-20-35-31(33)34)47(43,45-25-15-7-3-8-16-25)46-26-17-9-4-10-18-26/h2-10,13-18,23,27-28,39H,11-12,19-22H2,1H3,(H,36,41)(H,37,42)(H,38,40)(H4,33,34,35)/t23-,27+,28?/m0/s1
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n/an/a 250n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Urokinase-type plasminogen activator


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50145688
PNG
(CHEMBL311067 | benzyl (R)-1-((S)-1-(1-(diphenoxyph...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(N)=N)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C31H39N6O8P/c1-22(35-29(40)26(20-38)36-31(41)43-21-23-12-5-2-6-13-23)28(39)37-27(18-11-19-34-30(32)33)46(42,44-24-14-7-3-8-15-24)45-25-16-9-4-10-17-25/h2-10,12-17,22,26-27,38H,11,18-21H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H4,32,33,34)/t22-,26+,27?/m0/s1
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n/an/a 500n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against thrombin


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50145687
PNG
(CHEMBL80680 | [(S)-[(S)-2-((R)-2-Benzyloxycarbonyl...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](C1CC[C@H](CNC(N)=N)CC1)P(=O)(Oc1ccccc1)Oc1ccccc1 |wU:22.22,wD:5.7,26.27,1.0,(6.98,-8.15,;6.98,-6.61,;5.65,-5.84,;4.32,-6.61,;4.32,-8.15,;2.99,-5.84,;2.99,-4.3,;4.32,-3.53,;1.66,-6.61,;.31,-5.84,;.31,-4.3,;-1.02,-6.61,;-2.35,-5.84,;-3.68,-6.61,;-5.02,-5.84,;-6.35,-6.61,;-6.35,-8.15,;-5.01,-8.92,;-3.68,-8.14,;8.31,-5.84,;8.31,-4.3,;9.64,-6.61,;10.99,-5.84,;12.32,-6.61,;13.63,-5.83,;14.98,-6.61,;14.98,-8.15,;16.31,-8.92,;16.31,-10.46,;17.62,-11.25,;17.62,-12.79,;18.98,-10.48,;13.63,-8.92,;12.3,-8.15,;10.99,-4.3,;9.64,-3.53,;12.32,-3.53,;12.3,-1.99,;13.65,-1.2,;13.63,.34,;12.28,1.11,;10.94,.32,;10.97,-1.24,;12.32,-5.07,;13.8,-4.67,;14.89,-5.75,;16.38,-5.35,;16.76,-3.86,;15.66,-2.76,;14.19,-3.18,)|
Show InChI InChI=1S/C35H45N6O8P/c1-24(39-32(44)30(22-42)40-35(45)47-23-26-11-5-2-6-12-26)31(43)41-33(27-19-17-25(18-20-27)21-38-34(36)37)50(46,48-28-13-7-3-8-14-28)49-29-15-9-4-10-16-29/h2-16,24-25,27,30,33,42H,17-23H2,1H3,(H,39,44)(H,40,45)(H,41,43)(H4,36,37,38)/t24-,25-,27?,30+,33-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Urokinase-type plasminogen activator


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50145693
PNG
(CHEMBL430813 | [[(S)-2-((R)-2-Benzyloxycarbonylami...)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#8])-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])P(=O)([#8]-c1ccccc1)[#8]-c1ccccc1
Show InChI InChI=1S/C34H37N6O8P/c1-23(37-31(43)29(21-41)39-34(44)46-22-24-11-5-2-6-12-24)30(42)40-32(25-17-19-26(20-18-25)38-33(35)36)49(45,47-27-13-7-3-8-14-27)48-28-15-9-4-10-16-28/h2-20,23,29,32,41H,21-22H2,1H3,(H,37,43)(H,39,44)(H,40,42)(H4,35,36,38)/t23-,29+,32?/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Urokinase-type plasminogen activator


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50145691
PNG
(CHEMBL310235 | {1-[(S)-2-((R)-2-Benzyloxycarbonyla...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCNC(N)=N)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C30H37N6O8P/c1-21(34-28(39)25(19-37)35-30(40)42-20-22-11-5-2-6-12-22)27(38)36-26(17-18-33-29(31)32)45(41,43-23-13-7-3-8-14-23)44-24-15-9-4-10-16-24/h2-16,21,25-26,37H,17-20H2,1H3,(H,34,39)(H,35,40)(H,36,38)(H4,31,32,33)/t21-,25+,26?/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Urokinase-type plasminogen activator


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50145692
PNG
(CHEMBL421318 | [[(S)-2-((R)-2-Benzyloxycarbonylami...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(c1ccc(CNC(N)=N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C35H39N6O8P/c1-24(39-32(44)30(22-42)40-35(45)47-23-26-11-5-2-6-12-26)31(43)41-33(27-19-17-25(18-20-27)21-38-34(36)37)50(46,48-28-13-7-3-8-14-28)49-29-15-9-4-10-16-29/h2-20,24,30,33,42H,21-23H2,1H3,(H,39,44)(H,40,45)(H,41,43)(H4,36,37,38)/t24-,30+,33?/m0/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Urokinase-type plasminogen activator


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50145688
PNG
(CHEMBL311067 | benzyl (R)-1-((S)-1-(1-(diphenoxyph...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(N)=N)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C31H39N6O8P/c1-22(35-29(40)26(20-38)36-31(41)43-21-23-12-5-2-6-13-23)28(39)37-27(18-11-19-34-30(32)33)46(42,44-24-14-7-3-8-15-24)45-25-16-9-4-10-17-25/h2-10,12-17,22,26-27,38H,11,18-21H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H4,32,33,34)/t22-,26+,27?/m0/s1
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n/an/a 1.08E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against plasmin


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50145689
PNG
(CHEMBL80844 | [1-[(S)-2-((R)-2-Benzyloxycarbonylam...)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#8])-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6]-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])P(=O)([#8]-c1ccccc1)[#8]-c1ccccc1
Show InChI InChI=1S/C35H39N6O8P/c1-24(38-33(44)30(22-42)40-35(45)47-23-26-11-5-2-6-12-26)32(43)41-31(21-25-17-19-27(20-18-25)39-34(36)37)50(46,48-28-13-7-3-8-14-28)49-29-15-9-4-10-16-29/h2-20,24,30-31,42H,21-23H2,1H3,(H,38,44)(H,40,45)(H,41,43)(H4,36,37,39)/t24-,30+,31?/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Tissue type plasminogen activator


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50145689
PNG
(CHEMBL80844 | [1-[(S)-2-((R)-2-Benzyloxycarbonylam...)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#8])-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6]-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])P(=O)([#8]-c1ccccc1)[#8]-c1ccccc1
Show InChI InChI=1S/C35H39N6O8P/c1-24(38-33(44)30(22-42)40-35(45)47-23-26-11-5-2-6-12-26)32(43)41-31(21-25-17-19-27(20-18-25)39-34(36)37)50(46,48-28-13-7-3-8-14-28)49-29-15-9-4-10-16-29/h2-20,24,30-31,42H,21-23H2,1H3,(H,38,44)(H,40,45)(H,41,43)(H4,36,37,39)/t24-,30+,31?/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against plasmin


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50145689
PNG
(CHEMBL80844 | [1-[(S)-2-((R)-2-Benzyloxycarbonylam...)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#8])-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6]-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])P(=O)([#8]-c1ccccc1)[#8]-c1ccccc1
Show InChI InChI=1S/C35H39N6O8P/c1-24(38-33(44)30(22-42)40-35(45)47-23-26-11-5-2-6-12-26)32(43)41-31(21-25-17-19-27(20-18-25)39-34(36)37)50(46,48-28-13-7-3-8-14-28)49-29-15-9-4-10-16-29/h2-20,24,30-31,42H,21-23H2,1H3,(H,38,44)(H,40,45)(H,41,43)(H4,36,37,39)/t24-,30+,31?/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against thrombin


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50145687
PNG
(CHEMBL80680 | [(S)-[(S)-2-((R)-2-Benzyloxycarbonyl...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](C1CC[C@H](CNC(N)=N)CC1)P(=O)(Oc1ccccc1)Oc1ccccc1 |wU:22.22,wD:5.7,26.27,1.0,(6.98,-8.15,;6.98,-6.61,;5.65,-5.84,;4.32,-6.61,;4.32,-8.15,;2.99,-5.84,;2.99,-4.3,;4.32,-3.53,;1.66,-6.61,;.31,-5.84,;.31,-4.3,;-1.02,-6.61,;-2.35,-5.84,;-3.68,-6.61,;-5.02,-5.84,;-6.35,-6.61,;-6.35,-8.15,;-5.01,-8.92,;-3.68,-8.14,;8.31,-5.84,;8.31,-4.3,;9.64,-6.61,;10.99,-5.84,;12.32,-6.61,;13.63,-5.83,;14.98,-6.61,;14.98,-8.15,;16.31,-8.92,;16.31,-10.46,;17.62,-11.25,;17.62,-12.79,;18.98,-10.48,;13.63,-8.92,;12.3,-8.15,;10.99,-4.3,;9.64,-3.53,;12.32,-3.53,;12.3,-1.99,;13.65,-1.2,;13.63,.34,;12.28,1.11,;10.94,.32,;10.97,-1.24,;12.32,-5.07,;13.8,-4.67,;14.89,-5.75,;16.38,-5.35,;16.76,-3.86,;15.66,-2.76,;14.19,-3.18,)|
Show InChI InChI=1S/C35H45N6O8P/c1-24(39-32(44)30(22-42)40-35(45)47-23-26-11-5-2-6-12-26)31(43)41-33(27-19-17-25(18-20-27)21-38-34(36)37)50(46,48-28-13-7-3-8-14-28)49-29-15-9-4-10-16-29/h2-16,24-25,27,30,33,42H,17-23H2,1H3,(H,39,44)(H,40,45)(H,41,43)(H4,36,37,38)/t24-,25-,27?,30+,33-/m0/s1
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n/an/a 3.22E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against plasmin


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50145688
PNG
(CHEMBL311067 | benzyl (R)-1-((S)-1-(1-(diphenoxyph...)
Show SMILES C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(N)=N)P(=O)(Oc1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C31H39N6O8P/c1-22(35-29(40)26(20-38)36-31(41)43-21-23-12-5-2-6-13-23)28(39)37-27(18-11-19-34-30(32)33)46(42,44-24-14-7-3-8-15-24)45-25-16-9-4-10-17-25/h2-10,12-17,22,26-27,38H,11,18-21H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H4,32,33,34)/t22-,26+,27?/m0/s1
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n/an/a 6.50E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Coagulation factor Xa


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50145689
PNG
(CHEMBL80844 | [1-[(S)-2-((R)-2-Benzyloxycarbonylam...)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#8])-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6]-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])P(=O)([#8]-c1ccccc1)[#8]-c1ccccc1
Show InChI InChI=1S/C35H39N6O8P/c1-24(38-33(44)30(22-42)40-35(45)47-23-26-11-5-2-6-12-26)32(43)41-31(21-25-17-19-27(20-18-25)39-34(36)37)50(46,48-28-13-7-3-8-14-28)49-29-15-9-4-10-16-29/h2-20,24,30-31,42H,21-23H2,1H3,(H,38,44)(H,40,45)(H,41,43)(H4,36,37,39)/t24-,30+,31?/m0/s1
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n/an/a 7.90E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Coagulation factor Xa


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM16173
PNG
(3,5-diamino-6-chloro-N-(diaminomethylene)pyrazinam...)
Show SMILES NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
Show InChI InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
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n/an/a 1.07E+5n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against Urokinase-type plasminogen activator


J Med Chem 47: 2411-3 (2004)


Article DOI: 10.1021/jm0499209
BindingDB Entry DOI: 10.7270/Q2348JTB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%