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BDBM50349611 CHEMBL1808951::CHEMBL2216905

SMILES: CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1

InChI Key: InChIKey=KMEOYPGTFKFRIU-UHFFFAOYSA-N

Data: 3 KI  3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50349611   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50349611
PNG
(CHEMBL1808951 | CHEMBL2216905)
Show SMILES CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1
Show InChI InChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-6-5-7-21(30)14-19)22-10-13-25-24(15-22)33(3)17-29(2,39-25)18-38-23-11-8-20(9-12-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32)
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300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry


Eur J Med Chem 50: 255-63 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.059
BindingDB Entry DOI: 10.7270/Q2KK9C7V
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50349611
PNG
(CHEMBL1808951 | CHEMBL2216905)
Show SMILES CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1
Show InChI InChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-6-5-7-21(30)14-19)22-10-13-25-24(15-22)33(3)17-29(2,39-25)18-38-23-11-8-20(9-12-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32)
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300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 4705-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.089
BindingDB Entry DOI: 10.7270/Q2445MTB
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50349611
PNG
(CHEMBL1808951 | CHEMBL2216905)
Show SMILES CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1
Show InChI InChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-6-5-7-21(30)14-19)22-10-13-25-24(15-22)33(3)17-29(2,39-25)18-38-23-11-8-20(9-12-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32)
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4.90E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry


Eur J Med Chem 50: 255-63 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.059
BindingDB Entry DOI: 10.7270/Q2KK9C7V
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50349611
PNG
(CHEMBL1808951 | CHEMBL2216905)
Show SMILES CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1
Show InChI InChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-6-5-7-21(30)14-19)22-10-13-25-24(15-22)33(3)17-29(2,39-25)18-38-23-11-8-20(9-12-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay


Eur J Med Chem 50: 255-63 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.059
BindingDB Entry DOI: 10.7270/Q2KK9C7V
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50349611
PNG
(CHEMBL1808951 | CHEMBL2216905)
Show SMILES CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1
Show InChI InChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-6-5-7-21(30)14-19)22-10-13-25-24(15-22)33(3)17-29(2,39-25)18-38-23-11-8-20(9-12-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32)
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n/an/a 8.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VEGFR2 expressed in Sf9 insect cells assessed as inhibition of poly(Glu,Tyr) 4:1 substrate phosphorylation by radiome...


Eur J Med Chem 58: 160-70 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.001
BindingDB Entry DOI: 10.7270/Q2J38TRF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50349611
PNG
(CHEMBL1808951 | CHEMBL2216905)
Show SMILES CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1
Show InChI InChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-6-5-7-21(30)14-19)22-10-13-25-24(15-22)33(3)17-29(2,39-25)18-38-23-11-8-20(9-12-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay


Eur J Med Chem 50: 255-63 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.059
BindingDB Entry DOI: 10.7270/Q2KK9C7V
More data for this
Ligand-Target Pair