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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 536.6
BDBM50068508

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50068508
PNG
(4-{4-[(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquino...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(=O)OCC=C)cc1
Show InChI InChI=1S/C29H36N4O6/c1-3-17-37-29(35)32-15-12-24(13-16-32)38-23-8-6-21(7-9-23)26(27(34)36-4-2)39-25-10-5-20-11-14-33(28(30)31)19-22(20)18-25/h3,5-10,18,24,26H,1,4,11-17,19H2,2H3,(H3,30,31)
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Article
PubMed
3.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human Coagulation factor X


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50068508
PNG
(4-{4-[(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquino...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(=O)OCC=C)cc1
Show InChI InChI=1S/C29H36N4O6/c1-3-17-37-29(35)32-15-12-24(13-16-32)38-23-8-6-21(7-9-23)26(27(34)36-4-2)39-25-10-5-20-11-14-33(28(30)31)19-22(20)18-25/h3,5-10,18,24,26H,1,4,11-17,19H2,2H3,(H3,30,31)
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antibodypedia
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Article
PubMed
4.00E+3n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human thrombin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50068508
PNG
(4-{4-[(2-Carbamimidoyl-1,2,3,4-tetrahydro-isoquino...)
Show SMILES CCOC(=O)C(Oc1ccc2CCN(Cc2c1)C(N)=N)c1ccc(OC2CCN(CC2)C(=O)OCC=C)cc1
Show InChI InChI=1S/C29H36N4O6/c1-3-17-37-29(35)32-15-12-24(13-16-32)38-23-8-6-21(7-9-23)26(27(34)36-4-2)39-25-10-5-20-11-14-33(28(30)31)19-22(20)18-25/h3,5-10,18,24,26H,1,4,11-17,19H2,2H3,(H3,30,31)
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Article
PubMed
1.40E+4n/an/an/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
The inhibition constant against human plasmin


J Med Chem 41: 4983-94 (1999)


Article DOI: 10.1021/jm9800402
BindingDB Entry DOI: 10.7270/Q2611112
More data for this
Ligand-Target Pair