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BDBM246218 US10183932, Example 123::US9434690, 123::US9822102, Example 123

SMILES: COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F

InChI Key: InChIKey=AHLPDNRPHFMHAO-UHFFFAOYNA-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 = 246218   
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))
BDBM246218
PNG
(US10183932, Example 123 | US9434690, 123 | US98221...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F
Show InChI InChI=1/C23H18ClF3N2O5/c1-12(21(31)28-15-6-3-13(4-7-15)22(32)33)29-11-19(34-2)17(10-20(29)30)16-9-14(24)5-8-18(16)23(25,26)27/h3-12H,1-2H3,(H,28,31)(H,32,33)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
US Patent
n/an/a 63n/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
Plasma kallikrein


(Homo sapiens (Human))
BDBM246218
PNG
(US10183932, Example 123 | US9434690, 123 | US98221...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F
Show InChI InChI=1/C23H18ClF3N2O5/c1-12(21(31)28-15-6-3-13(4-7-15)22(32)33)29-11-19(34-2)17(10-20(29)30)16-9-14(24)5-8-18(16)23(25,26)27/h3-12H,1-2H3,(H,28,31)(H,32,33)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.10E+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
Plasma kallikrein


(Homo sapiens (Human))
BDBM246218
PNG
(US10183932, Example 123 | US9434690, 123 | US98221...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F
Show InChI InChI=1/C23H18ClF3N2O5/c1-12(21(31)28-15-6-3-13(4-7-15)22(32)33)29-11-19(34-2)17(10-20(29)30)16-9-14(24)5-8-18(16)23(25,26)27/h3-12H,1-2H3,(H,28,31)(H,32,33)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 1.10E+3n/an/an/an/an/an/a



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 US9822102 (2017)


Article DOI: 10.1021/jm058234m
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246218
PNG
(US10183932, Example 123 | US9434690, 123 | US98221...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F
Show InChI InChI=1/C23H18ClF3N2O5/c1-12(21(31)28-15-6-3-13(4-7-15)22(32)33)29-11-19(34-2)17(10-20(29)30)16-9-14(24)5-8-18(16)23(25,26)27/h3-12H,1-2H3,(H,28,31)(H,32,33)
PDB
MMDB

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PC cid
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UniChem
Article
US Patent
n/an/a 1.10E+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)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246218
PNG
(US10183932, Example 123 | US9434690, 123 | US98221...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F
Show InChI InChI=1/C23H18ClF3N2O5/c1-12(21(31)28-15-6-3-13(4-7-15)22(32)33)29-11-19(34-2)17(10-20(29)30)16-9-14(24)5-8-18(16)23(25,26)27/h3-12H,1-2H3,(H,28,31)(H,32,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 63n/an/an/an/an/an/a



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 US9822102 (2017)


Article DOI: 10.1021/jm058234m
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246218
PNG
(US10183932, Example 123 | US9434690, 123 | US98221...)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C(F)(F)F
Show InChI InChI=1/C23H18ClF3N2O5/c1-12(21(31)28-15-6-3-13(4-7-15)22(32)33)29-11-19(34-2)17(10-20(29)30)16-9-14(24)5-8-18(16)23(25,26)27/h3-12H,1-2H3,(H,28,31)(H,32,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 63n/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)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair