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BDBM108116 US8598206, Table 6, 3

SMILES: COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1

InChI Key: InChIKey=JPGNXUNXIAMWMQ-JHOUSYSJSA-N

Data: 10 KI

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 10 hits for monomerid = 108116   
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
Plasminogen


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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9.40n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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500n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human FXIa was determined by the method described in [0092]-[0098] using activated human Factor XI from Enzyme Research Laboratories at...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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570n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human aPC was determined by the method described in [0092]-[0098] using human activated protein C from Enzyme Research Laboratories at ...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Transcription initiation factor IIA


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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920n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse&...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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3.90E+3n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse&...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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4.80E+3n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1s was determined by the method described in [0092]-[0098] using native human activated C1s complement component from Calbioche...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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5.90E+3n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Fac...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair