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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 3401   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM32657
PNG
(benzamidine- based compound, 6)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C28H31N5O2/c29-25(24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(35)33-17-7-12-23(33)27(34)32-18-19-13-15-22(16-14-19)26(30)31/h1-6,8-11,13-16,23-25H,7,12,17-18,29H2,(H3,30,31)(H,32,34)/t23?,25-/m1/s1
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0.100 -57.1n/an/an/an/an/a7.425



Philipps-University Marburg



Assay Description
Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...


J Mol Biol 391: 552-64 (2009)


Article DOI: 10.1016/j.jmb.2009.06.016
BindingDB Entry DOI: 10.7270/Q2RV0M1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM32656
PNG
(benzamidine- based compound, 5)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19?/m1/s1
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4 -47.9n/an/an/an/an/a7.425



Philipps-University Marburg



Assay Description
Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...


J Mol Biol 391: 552-64 (2009)


Article DOI: 10.1016/j.jmb.2009.06.016
BindingDB Entry DOI: 10.7270/Q2RV0M1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM32654
PNG
(m-chlorobenzylamide, 3)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H28ClN3O2/c28-22-14-7-9-19(17-22)18-30-26(32)23-15-8-16-31(23)27(33)25(29)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-25H,8,15-16,18,29H2,(H,30,32)/t23?,25-/m1/s1
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47 -41.8n/an/an/an/an/a7.425



Philipps-University Marburg



Assay Description
Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...


J Mol Biol 391: 552-64 (2009)


Article DOI: 10.1016/j.jmb.2009.06.016
BindingDB Entry DOI: 10.7270/Q2RV0M1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM32658
PNG
(m-chlorobenzylamide, 7)
Show SMILES N[C@H](CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19?/m1/s1
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100 -40.0n/an/an/an/an/a7.425



Philipps-University Marburg



Assay Description
Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...


J Mol Biol 391: 552-64 (2009)


Article DOI: 10.1016/j.jmb.2009.06.016
BindingDB Entry DOI: 10.7270/Q2RV0M1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM32655
PNG
(benzamidine- based compound, 4)
Show SMILES CC[C@@H](N)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14?/m1/s1
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180 -38.5n/an/an/an/an/a7.425



Philipps-University Marburg



Assay Description
Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...


J Mol Biol 391: 552-64 (2009)


Article DOI: 10.1016/j.jmb.2009.06.016
BindingDB Entry DOI: 10.7270/Q2RV0M1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM32653
PNG
(m-chlorobenzylamide, 2)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19?/m1/s1
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180 -38.5n/an/an/an/an/a7.425



Philipps-University Marburg



Assay Description
Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...


J Mol Biol 391: 552-64 (2009)


Article DOI: 10.1016/j.jmb.2009.06.016
BindingDB Entry DOI: 10.7270/Q2RV0M1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM32652
PNG
(m-chlorobenzylamide, 1)
Show SMILES CC[C@@H](N)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14?/m1/s1
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6.80E+3 -29.5n/an/an/an/an/a7.425



Philipps-University Marburg



Assay Description
Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...


J Mol Biol 391: 552-64 (2009)


Article DOI: 10.1016/j.jmb.2009.06.016
BindingDB Entry DOI: 10.7270/Q2RV0M1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM32659
PNG
(m-chlorobenzylamide, 8)
Show SMILES CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C23H32ClN3O3/c1-16(28)26-20(14-17-7-3-2-4-8-17)23(30)27-12-6-11-21(27)22(29)25-15-18-9-5-10-19(24)13-18/h5,9-10,13,17,20-21H,2-4,6-8,11-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21?/m1/s1
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8.70E+3 -28.9n/an/an/an/an/a7.425



Philipps-University Marburg



Assay Description
Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...


J Mol Biol 391: 552-64 (2009)


Article DOI: 10.1016/j.jmb.2009.06.016
BindingDB Entry DOI: 10.7270/Q2RV0M1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)