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BDBM108107 US8598206, Table 6, 16

SMILES: COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1

InChI Key: InChIKey=ZTXALZIIFRKUGE-IOWSJCHKSA-N

Data: 11 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 11 hits for monomerid = 108107   
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))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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0.700n/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))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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2n/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))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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720n/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))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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1.35E+3n/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
Factor XIIa


(Homo sapiens (Human))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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1.60E+3n/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
Coagulation factor X


(Homo sapiens (Human))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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2.00E+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
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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6.60E+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))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/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 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
Transcription initiation factor IIA


(Homo sapiens (Human))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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1.30E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 ...


US Patent US8598206 (2013)


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


(Homo sapiens (Human))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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>2.00E+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
Plasma kallikrein


(Homo sapiens (Human))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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>2.00E+5n/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