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Articleid 50029002

Compile data set for download or QSAR
Found 13 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
Trypsin


(Bos taurus (bovine))
BDBM50280654
PNG
((S)-5-Guanidino-2-{[(S)-1-((S)-2-methylamino-2-phe...)
Show SMILES CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)c1ccccc1
Show InChI InChI=1S/C20H30N6O4/c1-23-16(13-7-3-2-4-8-13)18(28)26-12-6-10-15(26)17(27)25-14(19(29)30)9-5-11-24-20(21)22/h2-4,7-8,14-16,23H,5-6,9-12H2,1H3,(H,25,27)(H,29,30)(H4,21,22,24)/t14-,15-,16-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of trypsin


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50280654
PNG
((S)-5-Guanidino-2-{[(S)-1-((S)-2-methylamino-2-phe...)
Show SMILES CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)c1ccccc1
Show InChI InChI=1S/C20H30N6O4/c1-23-16(13-7-3-2-4-8-13)18(28)26-12-6-10-15(26)17(27)25-14(19(29)30)9-5-11-24-20(21)22/h2-4,7-8,14-16,23H,5-6,9-12H2,1H3,(H,25,27)(H,29,30)(H4,21,22,24)/t14-,15-,16-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of 6 nM thrombin


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50280655
PNG
(3-Isobutyryloxy-benzo[4,5]thieno[3,2-b]furan-2-car...)
Show SMILES COC(=O)c1oc2c(sc3ccccc23)c1OC(=O)C(C)C
Show InChI InChI=1S/C16H14O5S/c1-8(2)15(17)21-12-13(16(18)19-3)20-11-9-6-4-5-7-10(9)22-14(11)12/h4-8H,1-3H3
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of 6 nM thrombin


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Coagulation factor X


(Bos taurus)
BDBM50280655
PNG
(3-Isobutyryloxy-benzo[4,5]thieno[3,2-b]furan-2-car...)
Show SMILES COC(=O)c1oc2c(sc3ccccc23)c1OC(=O)C(C)C
Show InChI InChI=1S/C16H14O5S/c1-8(2)15(17)21-12-13(16(18)19-3)20-11-9-6-4-5-7-10(9)22-14(11)12/h4-8H,1-3H3
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of Factor Xa


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50280654
PNG
((S)-5-Guanidino-2-{[(S)-1-((S)-2-methylamino-2-phe...)
Show SMILES CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)c1ccccc1
Show InChI InChI=1S/C20H30N6O4/c1-23-16(13-7-3-2-4-8-13)18(28)26-12-6-10-15(26)17(27)25-14(19(29)30)9-5-11-24-20(21)22/h2-4,7-8,14-16,23H,5-6,9-12H2,1H3,(H,25,27)(H,29,30)(H4,21,22,24)/t14-,15-,16-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of plasmin


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Coagulation factor X


(Bos taurus)
BDBM50280654
PNG
((S)-5-Guanidino-2-{[(S)-1-((S)-2-methylamino-2-phe...)
Show SMILES CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)c1ccccc1
Show InChI InChI=1S/C20H30N6O4/c1-23-16(13-7-3-2-4-8-13)18(28)26-12-6-10-15(26)17(27)25-14(19(29)30)9-5-11-24-20(21)22/h2-4,7-8,14-16,23H,5-6,9-12H2,1H3,(H,25,27)(H,29,30)(H4,21,22,24)/t14-,15-,16-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of factor Xa


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50280655
PNG
(3-Isobutyryloxy-benzo[4,5]thieno[3,2-b]furan-2-car...)
Show SMILES COC(=O)c1oc2c(sc3ccccc23)c1OC(=O)C(C)C
Show InChI InChI=1S/C16H14O5S/c1-8(2)15(17)21-12-13(16(18)19-3)20-11-9-6-4-5-7-10(9)22-14(11)12/h4-8H,1-3H3
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n/an/a 7.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of Kallikrein


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50280657
PNG
(3-Dimethylcarbamoyloxy-benzo[4,5]thieno[3,2-b]fura...)
Show SMILES COC(=O)c1oc2c(sc3ccccc23)c1OC(=O)N(C)C
Show InChI InChI=1S/C15H13NO5S/c1-16(2)15(18)21-11-12(14(17)19-3)20-10-8-6-4-5-7-9(8)22-13(10)11/h4-7H,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of 6 nM thrombin


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50280656
PNG
(3-Hydroxy-benzo[4,5]thieno[3,2-b]furan-2-carboxyli...)
Show SMILES COC(=O)c1oc2c3ccccc3sc2c1O
Show InChI InChI=1S/C12H8O4S/c1-15-12(14)10-8(13)11-9(16-10)6-4-2-3-5-7(6)17-11/h2-5,13H,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of 6 nM thrombin


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50280658
PNG
(3-Methoxy-benzo[4,5]thieno[3,2-b]furan-2-carboxyli...)
Show SMILES COC(=O)c1oc2c3ccccc3sc2c1OC
Show InChI InChI=1S/C13H10O4S/c1-15-10-11(13(14)16-2)17-9-7-5-3-4-6-8(7)18-12(9)10/h3-6H,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of 6 nM thrombin


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50280654
PNG
((S)-5-Guanidino-2-{[(S)-1-((S)-2-methylamino-2-phe...)
Show SMILES CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)c1ccccc1
Show InChI InChI=1S/C20H30N6O4/c1-23-16(13-7-3-2-4-8-13)18(28)26-12-6-10-15(26)17(27)25-14(19(29)30)9-5-11-24-20(21)22/h2-4,7-8,14-16,23H,5-6,9-12H2,1H3,(H,25,27)(H,29,30)(H4,21,22,24)/t14-,15-,16-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of kallikrein


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50280655
PNG
(3-Isobutyryloxy-benzo[4,5]thieno[3,2-b]furan-2-car...)
Show SMILES COC(=O)c1oc2c(sc3ccccc23)c1OC(=O)C(C)C
Show InChI InChI=1S/C16H14O5S/c1-8(2)15(17)21-12-13(16(18)19-3)20-11-9-6-4-5-7-10(9)22-14(11)12/h4-8H,1-3H3
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n/an/a 2.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of trypsin


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50280655
PNG
(3-Isobutyryloxy-benzo[4,5]thieno[3,2-b]furan-2-car...)
Show SMILES COC(=O)c1oc2c(sc3ccccc23)c1OC(=O)C(C)C
Show InChI InChI=1S/C16H14O5S/c1-8(2)15(17)21-12-13(16(18)19-3)20-11-9-6-4-5-7-10(9)22-14(11)12/h4-8H,1-3H3
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n/an/a 2.40E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit 50% of Plasmin


Bioorg Med Chem Lett 2: 1025-1028 (1992)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%