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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 627.7
BDBM23913

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

Found 5 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
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))
BDBM23913
PNG
(3-amidinophenylalanine deriv., 56 | 3-carbamimidam...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#6@H](-[#6]-c1cccc(c1)-[#6](-[#7])=[#7])-[#7]S(=O)(=O)c1ccc(-[#7]-[#6](=O)-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])cc1 |r|
Show InChI InChI=1S/C28H41N11O4S/c29-25(30)20-3-1-2-19(16-20)17-23(26(41)39-14-10-18(11-15-39)8-12-35-27(31)32)38-44(42,43)22-6-4-21(5-7-22)37-24(40)9-13-36-28(33)34/h1-7,16,18,23,38H,8-15,17H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1
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Article
PubMed
8.70n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM23913
PNG
(3-amidinophenylalanine deriv., 56 | 3-carbamimidam...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#6@H](-[#6]-c1cccc(c1)-[#6](-[#7])=[#7])-[#7]S(=O)(=O)c1ccc(-[#7]-[#6](=O)-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])cc1 |r|
Show InChI InChI=1S/C28H41N11O4S/c29-25(30)20-3-1-2-19(16-20)17-23(26(41)39-14-10-18(11-15-39)8-12-35-27(31)32)38-44(42,43)22-6-4-21(5-7-22)37-24(40)9-13-36-28(33)34/h1-7,16,18,23,38H,8-15,17H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1
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Article
PubMed
600n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM23913
PNG
(3-amidinophenylalanine deriv., 56 | 3-carbamimidam...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#6@H](-[#6]-c1cccc(c1)-[#6](-[#7])=[#7])-[#7]S(=O)(=O)c1ccc(-[#7]-[#6](=O)-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])cc1 |r|
Show InChI InChI=1S/C28H41N11O4S/c29-25(30)20-3-1-2-19(16-20)17-23(26(41)39-14-10-18(11-15-39)8-12-35-27(31)32)38-44(42,43)22-6-4-21(5-7-22)37-24(40)9-13-36-28(33)34/h1-7,16,18,23,38H,8-15,17H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1
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PubMed
1.20E+3n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM23913
PNG
(3-amidinophenylalanine deriv., 56 | 3-carbamimidam...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#6@H](-[#6]-c1cccc(c1)-[#6](-[#7])=[#7])-[#7]S(=O)(=O)c1ccc(-[#7]-[#6](=O)-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])cc1 |r|
Show InChI InChI=1S/C28H41N11O4S/c29-25(30)20-3-1-2-19(16-20)17-23(26(41)39-14-10-18(11-15-39)8-12-35-27(31)32)38-44(42,43)22-6-4-21(5-7-22)37-24(40)9-13-36-28(33)34/h1-7,16,18,23,38H,8-15,17H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1
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Article
PubMed
1.80E+3n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Coagulation factor X


(Bos taurus)
BDBM23913
PNG
(3-amidinophenylalanine deriv., 56 | 3-carbamimidam...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#6@H](-[#6]-c1cccc(c1)-[#6](-[#7])=[#7])-[#7]S(=O)(=O)c1ccc(-[#7]-[#6](=O)-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])cc1 |r|
Show InChI InChI=1S/C28H41N11O4S/c29-25(30)20-3-1-2-19(16-20)17-23(26(41)39-14-10-18(11-15-39)8-12-35-27(31)32)38-44(42,43)22-6-4-21(5-7-22)37-24(40)9-13-36-28(33)34/h1-7,16,18,23,38H,8-15,17H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1
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Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair