Found 9 hits Enz. Inhib. hit(s) with Target = 'Prothrombin' and Ligand = 'BDBM29388' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Prothrombin
(Homo sapiens (Human)) | BDBM29388
(Exanta | Melagatran | US11584714, Compound 999)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1 Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1 | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Life Science R&D, LGCI
Curated by ChEMBL
| Assay Description
Binding affinity against human thrombin |
Bioorg Med Chem Lett 12: 1017-22 (2002)
BindingDB Entry DOI: 10.7270/Q2CV4J9T |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM29388
(Exanta | Melagatran | US11584714, Compound 999)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1 Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development
Curated by ChEMBL
| Assay Description
Inhibitory activity against thrombin. |
J Med Chem 45: 4419-32 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6DZV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM29388
(Exanta | Melagatran | US11584714, Compound 999)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1 Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of thrombin (unknown origin) |
J Med Chem 63: 1445-1472 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01060
BindingDB Entry DOI: 10.7270/Q2VQ361P |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM29388
(Exanta | Melagatran | US11584714, Compound 999)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1 Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1 | PDB
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| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Link£ping University
Curated by ChEMBL
| Assay Description
In vitro inhibitory concentration of compound against human thrombin |
J Med Chem 46: 1165-79 (2003)
Article DOI: 10.1021/jm021065a
BindingDB Entry DOI: 10.7270/Q2NG4RCW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM29388
(Exanta | Melagatran | US11584714, Compound 999)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1 Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1 | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kalmar
| Assay Description
The thrombin inhibitor potency (IC50) was measured with a chromogenic substrate method in a robotic microplate processor, using 96-well, half-volume ... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM29388
(Exanta | Melagatran | US11584714, Compound 999)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1 Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1 | PDB
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| n/a | n/a | 69 | n/a | n/a | n/a | n/a | n/a | n/a |
BASF AG
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity against thrombin |
Bioorg Med Chem Lett 13: 2029-33 (2003)
BindingDB Entry DOI: 10.7270/Q22F7P0N |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM29388
(Exanta | Melagatran | US11584714, Compound 999)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1 Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1 | PDB
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| n/a | n/a | 69 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH& Co. KG
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
Bioorg Med Chem Lett 16: 2641-7 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.040
BindingDB Entry DOI: 10.7270/Q2MC90T5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM29388
(Exanta | Melagatran | US11584714, Compound 999)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1 Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1 | PDB
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| n/a | n/a | 69.2 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott GmbH& Co. KG
Curated by ChEMBL
| Assay Description
Inhibition of thrombin by chromogenic assay |
Bioorg Med Chem Lett 16: 2648-53 (2006)
Article DOI: 10.1016/j.bmcl.2006.01.046
BindingDB Entry DOI: 10.7270/Q2GM883V |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM29388
(Exanta | Melagatran | US11584714, Compound 999)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1 Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1 | PDB
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| n/a | n/a | 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Link£ping University
Curated by ChEMBL
| Assay Description
In vitro for the inhibition of thrombin |
J Med Chem 43: 1705-13 (2000)
BindingDB Entry DOI: 10.7270/Q22808BS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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