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PDB code 1K22

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 8 hits 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin

  (259/259 = 100%)
(Homo sapiens (Human))
BDBM29388
PNG
(Exanta | Melagatran)
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
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1.20n/an/an/an/an/an/an/an/a



Life Science R & D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin


Bioorg Med Chem Lett 12: 1017-22 (2002)


Article DOI: 10.1016/s0960-894x(02)00093-8
BindingDB Entry DOI: 10.7270/Q2CV4J9T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin

  (259/259 = 100%)
(Homo sapiens (Human))
BDBM29388
PNG
(Exanta | Melagatran)
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
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2n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin

  (259/259 = 100%)
(Homo sapiens (Human))
BDBM29388
PNG
(Exanta | Melagatran)
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
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n/an/a 4.70n/an/an/an/an/an/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
3D Structure (crystal)
Prothrombin

  (259/259 = 100%)
(Homo sapiens (Human))
BDBM29388
PNG
(Exanta | Melagatran)
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
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n/an/a 8n/an/an/an/an/an/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
3D Structure (crystal)
Prothrombin

  (259/259 = 100%)
(Homo sapiens (Human))
BDBM29388
PNG
(Exanta | Melagatran)
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
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n/an/a 69n/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thrombin


Bioorg Med Chem Lett 13: 2029-33 (2003)


Article DOI: 10.1016/s0960-894x(03)00347-0
BindingDB Entry DOI: 10.7270/Q22F7P0N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin

  (259/259 = 100%)
(Homo sapiens (Human))
BDBM29388
PNG
(Exanta | Melagatran)
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
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n/an/a 69n/an/an/an/an/an/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
3D Structure (crystal)
Prothrombin

  (259/259 = 100%)
(Homo sapiens (Human))
BDBM29388
PNG
(Exanta | Melagatran)
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
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n/an/a 69.2n/an/an/an/an/an/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
3D Structure (crystal)
Prothrombin

  (259/259 = 100%)
(Homo sapiens (Human))
BDBM29388
PNG
(Exanta | Melagatran)
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
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n/an/a 4.70E+3n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
In vitro for the inhibition of thrombin


J Med Chem 43: 1705-13 (2000)


Article DOI: 10.1021/jm990557t
BindingDB Entry DOI: 10.7270/Q22808BS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output