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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 374.4
BDBM50333193

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

Found 4 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
Furin


(Homo sapiens (Human))
BDBM50333193
PNG
(CHEMBL1644917 | amino-N-(3,5-bis(-1-(2-carbamimido...)
Show SMILES [#6]-[#6](=[#7]\[#7]=[#6](\[#7])-[#7])-c1cc(-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#7])cc(c1)-[#6](-[#6])=[#7]\[#7]=[#6](\[#7])-[#7] |w:2.2,22.23|
Show InChI InChI=1S/C16H26N10O/c1-9(23-25-15(18)19)11-6-12(10(2)24-26-16(20)21)8-13(7-11)22-14(27)4-3-5-17/h6-8H,3-5,17H2,1-2H3,(H,22,27)(H4,18,19,25)(H4,20,21,26)
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PC cid
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Article
PubMed
1.20E+3n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant furin by fluorescence plate reader analysis


Bioorg Med Chem Lett 21: 836-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.092
BindingDB Entry DOI: 10.7270/Q2F1900D
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50333193
PNG
(CHEMBL1644917 | amino-N-(3,5-bis(-1-(2-carbamimido...)
Show SMILES [#6]-[#6](=[#7]\[#7]=[#6](\[#7])-[#7])-c1cc(-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#7])cc(c1)-[#6](-[#6])=[#7]\[#7]=[#6](\[#7])-[#7] |w:2.2,22.23|
Show InChI InChI=1S/C16H26N10O/c1-9(23-25-15(18)19)11-6-12(10(2)24-26-16(20)21)8-13(7-11)22-14(27)4-3-5-17/h6-8H,3-5,17H2,1-2H3,(H,22,27)(H4,18,19,25)(H4,20,21,26)
PDB
MMDB

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Article
PubMed
1.10E+5n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasmin


Bioorg Med Chem Lett 21: 836-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.092
BindingDB Entry DOI: 10.7270/Q2F1900D
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50333193
PNG
(CHEMBL1644917 | amino-N-(3,5-bis(-1-(2-carbamimido...)
Show SMILES [#6]-[#6](=[#7]\[#7]=[#6](\[#7])-[#7])-c1cc(-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#7])cc(c1)-[#6](-[#6])=[#7]\[#7]=[#6](\[#7])-[#7] |w:2.2,22.23|
Show InChI InChI=1S/C16H26N10O/c1-9(23-25-15(18)19)11-6-12(10(2)24-26-16(20)21)8-13(7-11)22-14(27)4-3-5-17/h6-8H,3-5,17H2,1-2H3,(H,22,27)(H4,18,19,25)(H4,20,21,26)
PDB
MMDB

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Article
PubMed
1.00E+6n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem Lett 21: 836-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.092
BindingDB Entry DOI: 10.7270/Q2F1900D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50333193
PNG
(CHEMBL1644917 | amino-N-(3,5-bis(-1-(2-carbamimido...)
Show SMILES [#6]-[#6](=[#7]\[#7]=[#6](\[#7])-[#7])-c1cc(-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#7])cc(c1)-[#6](-[#6])=[#7]\[#7]=[#6](\[#7])-[#7] |w:2.2,22.23|
Show InChI InChI=1S/C16H26N10O/c1-9(23-25-15(18)19)11-6-12(10(2)24-26-16(20)21)8-13(7-11)22-14(27)4-3-5-17/h6-8H,3-5,17H2,1-2H3,(H,22,27)(H4,18,19,25)(H4,20,21,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+6n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 836-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.092
BindingDB Entry DOI: 10.7270/Q2F1900D
More data for this
Ligand-Target Pair