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BDBM238268 US9394250, 98::US9585881, Example 98

SMILES: COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O

InChI Key: InChIKey=DDRMNRTXBYRQBR-HLOJJTHLNA-N

Data: 6 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 = 238268   
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
Coagulation factor XI


(Homo sapiens (Human))
BDBM238268
PNG
(US9394250, 98 | US9585881, Example 98)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C27H39N9O5S/c1-41-27(38)31-20-5-3-18(4-6-20)22-16-30-24(32-22)23-15-21(33-11-13-35(14-12-33)42(2,39)40)17-36(23)25(37)19-7-9-34(10-8-19)26(28)29/h3-6,16,19,21,23H,7-15,17H2,1-2H3,(H3,28,29)(H,30,32)(H,31,38)/t21-,23-/s2
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n/an/a 2.30n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Human Factor XIa (Haematologic Technologies Inc.) activity was measured at an enzyme concentration of 0.1 U/mL in 150 mM NaCl, 5 mM KCl, 1 mg/mL PEG6...


US Patent US9394250 (2016)


BindingDB Entry DOI: 10.7270/Q2222SP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM238268
PNG
(US9394250, 98 | US9585881, Example 98)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C27H39N9O5S/c1-41-27(38)31-20-5-3-18(4-6-20)22-16-30-24(32-22)23-15-21(33-11-13-35(14-12-33)42(2,39)40)17-36(23)25(37)19-7-9-34(10-8-19)26(28)29/h3-6,16,19,21,23H,7-15,17H2,1-2H3,(H3,28,29)(H,30,32)(H,31,38)/t21-,23-/s2
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antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+5n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Human Factor Xa (American Diagnostica Inc.) and human thrombin (Sigma) activities were measured at the enzyme concentrations of 0.18 U/mL and 0.12 U/...


US Patent US9394250 (2016)


BindingDB Entry DOI: 10.7270/Q2222SP5
More data for this
Ligand-Target Pair
Coagulation factor Xa


(Homo sapiens (Human))
BDBM238268
PNG
(US9394250, 98 | US9585881, Example 98)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C27H39N9O5S/c1-41-27(38)31-20-5-3-18(4-6-20)22-16-30-24(32-22)23-15-21(33-11-13-35(14-12-33)42(2,39)40)17-36(23)25(37)19-7-9-34(10-8-19)26(28)29/h3-6,16,19,21,23H,7-15,17H2,1-2H3,(H3,28,29)(H,30,32)(H,31,38)/t21-,23-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9585881 (2017)


BindingDB Entry DOI: 10.7270/Q2D50Q0R
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM238268
PNG
(US9394250, 98 | US9585881, Example 98)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C27H39N9O5S/c1-41-27(38)31-20-5-3-18(4-6-20)22-16-30-24(32-22)23-15-21(33-11-13-35(14-12-33)42(2,39)40)17-36(23)25(37)19-7-9-34(10-8-19)26(28)29/h3-6,16,19,21,23H,7-15,17H2,1-2H3,(H3,28,29)(H,30,32)(H,31,38)/t21-,23-/s2
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n/an/a 2.30n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9585881 (2017)


BindingDB Entry DOI: 10.7270/Q2D50Q0R
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM238268
PNG
(US9394250, 98 | US9585881, Example 98)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C27H39N9O5S/c1-41-27(38)31-20-5-3-18(4-6-20)22-16-30-24(32-22)23-15-21(33-11-13-35(14-12-33)42(2,39)40)17-36(23)25(37)19-7-9-34(10-8-19)26(28)29/h3-6,16,19,21,23H,7-15,17H2,1-2H3,(H3,28,29)(H,30,32)(H,31,38)/t21-,23-/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+5n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9585881 (2017)


BindingDB Entry DOI: 10.7270/Q2D50Q0R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM238268
PNG
(US9394250, 98 | US9585881, Example 98)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C27H39N9O5S/c1-41-27(38)31-20-5-3-18(4-6-20)22-16-30-24(32-22)23-15-21(33-11-13-35(14-12-33)42(2,39)40)17-36(23)25(37)19-7-9-34(10-8-19)26(28)29/h3-6,16,19,21,23H,7-15,17H2,1-2H3,(H3,28,29)(H,30,32)(H,31,38)/t21-,23-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Human Factor Xa (American Diagnostica Inc.) and human thrombin (Sigma) activities were measured at the enzyme concentrations of 0.18 U/mL and 0.12 U/...


US Patent US9394250 (2016)


BindingDB Entry DOI: 10.7270/Q2222SP5
More data for this
Ligand-Target Pair