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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor XI' and Ligand = 'BDBM246150'   
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
Coagulation factor XI


(Homo sapiens (human))
BDBM246150
PNG
(US10183932, Example 57 | US9434690, 55 | US9434690...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C23H18ClN3O5/c1-13(22(29)26-17-7-4-14(5-8-17)23(30)31)27-12-20(32-2)19(10-21(27)28)18-9-16(24)6-3-15(18)11-25/h3-10,12-13H,1-2H3,(H,26,29)(H,30,31)
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MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...


US Patent US10183932 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246150
PNG
(US10183932, Example 57 | US9434690, 55 | US9434690...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C23H18ClN3O5/c1-13(22(29)26-17-7-4-14(5-8-17)23(30)31)27-12-20(32-2)19(10-21(27)28)18-9-16(24)6-3-15(18)11-25/h3-10,12-13H,1-2H3,(H,26,29)(H,30,31)
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246150
PNG
(US10183932, Example 57 | US9434690, 55 | US9434690...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C23H18ClN3O5/c1-13(22(29)26-17-7-4-14(5-8-17)23(30)31)27-12-20(32-2)19(10-21(27)28)18-9-16(24)6-3-15(18)11-25/h3-10,12-13H,1-2H3,(H,26,29)(H,30,31)
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 5.90n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246150
PNG
(US10183932, Example 57 | US9434690, 55 | US9434690...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C23H18ClN3O5/c1-13(22(29)26-17-7-4-14(5-8-17)23(30)31)27-12-20(32-2)19(10-21(27)28)18-9-16(24)6-3-15(18)11-25/h3-10,12-13H,1-2H3,(H,26,29)(H,30,31)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 5.90n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...


US Patent US10183932 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246150
PNG
(US10183932, Example 57 | US9434690, 55 | US9434690...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C23H18ClN3O5/c1-13(22(29)26-17-7-4-14(5-8-17)23(30)31)27-12-20(32-2)19(10-21(27)28)18-9-16(24)6-3-15(18)11-25/h3-10,12-13H,1-2H3,(H,26,29)(H,30,31)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 17n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...


US Patent US10183932 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246150
PNG
(US10183932, Example 57 | US9434690, 55 | US9434690...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C23H18ClN3O5/c1-13(22(29)26-17-7-4-14(5-8-17)23(30)31)27-12-20(32-2)19(10-21(27)28)18-9-16(24)6-3-15(18)11-25/h3-10,12-13H,1-2H3,(H,26,29)(H,30,31)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 31n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...


US Patent US10183932 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246150
PNG
(US10183932, Example 57 | US9434690, 55 | US9434690...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C23H18ClN3O5/c1-13(22(29)26-17-7-4-14(5-8-17)23(30)31)27-12-20(32-2)19(10-21(27)28)18-9-16(24)6-3-15(18)11-25/h3-10,12-13H,1-2H3,(H,26,29)(H,30,31)
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 3.40E+3n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...


US Patent US10183932 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246150
PNG
(US10183932, Example 57 | US9434690, 55 | US9434690...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C23H18ClN3O5/c1-13(22(29)26-17-7-4-14(5-8-17)23(30)31)27-12-20(32-2)19(10-21(27)28)18-9-16(24)6-3-15(18)11-25/h3-10,12-13H,1-2H3,(H,26,29)(H,30,31)
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.40E+3n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair