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PubMed code 26270568

Compile data set for download or QSAR
Found 18 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
Prothrombin


(Homo sapiens (Human))
BDBM50115491
PNG
(CHEMBL3608988)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl |r|
Show InChI InChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19-/m0/s1
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60n/an/an/an/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50115492
PNG
(CHEMBL3608989)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C26H29N5O4S/c27-25(28)22-13-11-20(12-14-22)16-29-24(32)17-30-26(33)23(15-19-7-3-1-4-8-19)31-36(34,35)18-21-9-5-2-6-10-21/h1-14,23,31H,15-18H2,(H3,27,28)(H,29,32)(H,30,33)/t23-/m1/s1
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140n/an/an/an/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307871
PNG
((S)-1-((R)-2-aminobutanoyl)-N-(4-carbamimidoylbenz...)
Show SMILES CC[C@@H](N)C(=O)N1CCC[C@H]1C(=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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180n/an/an/an/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50037981
PNG
(CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...)
Show SMILES NC(=N)N1CCCCC1
Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
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1.11E+5n/an/an/an/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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2.58E+5n/an/an/an/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50115490
PNG
(CHEMBL3608990)
Show SMILES NC(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C5H4ClNOS/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
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4.31E+5n/an/an/an/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50115489
PNG
(CHEMBL1571193)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccn1
Show InChI InChI=1S/C13H12N2O2/c1-17-11-7-5-10(6-8-11)13(16)15-12-4-2-3-9-14-12/h2-9H,1H3,(H,14,15,16)
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2.43E+6n/an/an/an/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50115489
PNG
(CHEMBL1571193)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccn1
Show InChI InChI=1S/C13H12N2O2/c1-17-11-7-5-10(6-8-11)13(16)15-12-4-2-3-9-14-12/h2-9H,1H3,(H,14,15,16)
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n/an/an/a 1.00E+6n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50115489
PNG
(CHEMBL1571193)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccn1
Show InChI InChI=1S/C13H12N2O2/c1-17-11-7-5-10(6-8-11)13(16)15-12-4-2-3-9-14-12/h2-9H,1H3,(H,14,15,16)
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n/an/an/a 1.58E+6n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by displacement titration based isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037981
PNG
(CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...)
Show SMILES NC(=N)N1CCCCC1
Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
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n/an/an/a 1.97E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by displacement titration based isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50307871
PNG
((S)-1-((R)-2-aminobutanoyl)-N-(4-carbamimidoylbenz...)
Show SMILES CC[C@@H](N)C(=O)N1CCC[C@H]1C(=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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n/an/an/a 110n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50115490
PNG
(CHEMBL3608990)
Show SMILES NC(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C5H4ClNOS/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
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n/an/an/a 4.75E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50115490
PNG
(CHEMBL3608990)
Show SMILES NC(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C5H4ClNOS/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
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n/an/an/a 5.07E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by displacement titration based isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50115491
PNG
(CHEMBL3608988)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl |r|
Show InChI InChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19-/m0/s1
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n/an/an/a 270n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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n/an/an/a 4.55E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by displacement titration based isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50115492
PNG
(CHEMBL3608989)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C26H29N5O4S/c27-25(28)22-13-11-20(12-14-22)16-29-24(32)17-30-26(33)23(15-19-7-3-1-4-8-19)31-36(34,35)18-21-9-5-2-6-10-21/h1-14,23,31H,15-18H2,(H3,27,28)(H,29,32)(H,30,33)/t23-/m1/s1
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n/an/an/a 160n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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n/an/an/a 3.55E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037981
PNG
(CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...)
Show SMILES NC(=N)N1CCCCC1
Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
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n/an/an/a 1.07E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%