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Compile Data Set for Download or QSAR

Found 24 hits of ic50 for monomerid = 50240277   
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
Sodium channel protein type 8 subunit alpha


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 0.0600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding poten...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00218
BindingDB Entry DOI: 10.7270/Q2C2514T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 1.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method


J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 2.20n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492-7660, USA. Electronic address: yong-jin.wu@bms.com.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology...


Bioorg Med Chem 25: 5490-5505 (2017)


Article DOI: 10.1016/j.bmc.2017.08.012
BindingDB Entry DOI: 10.7270/Q20V8G8N
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 3.10n/an/an/an/an/an/a


TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 3.90n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method


J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 8n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins measured after depolarization to 7 mV for 8s followed by 20ms pulse w...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00218
BindingDB Entry DOI: 10.7270/Q2C2514T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 15n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of 50% inactivated mouse Nav1.7 expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval...


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 120n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding poten...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00218
BindingDB Entry DOI: 10.7270/Q2C2514T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 390n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins measured after hyperpolarization to -115 mV for 8s followed by 20ms p...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00218
BindingDB Entry DOI: 10.7270/Q2C2514T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at 5HT2B (unknown origin)


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at alpha1D-adrenergic receptor (unknown origin)


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha2B-adrenergic receptor


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at alpha2A-adrenergic receptor (unknown origin)


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492-7660, USA. Electronic address: yong-jin.wu@bms.com.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in pres...


Bioorg Med Chem 25: 5490-5505 (2017)


Article DOI: 10.1016/j.bmc.2017.08.012
BindingDB Entry DOI: 10.7270/Q20V8G8N
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492-7660, USA. Electronic address: yong-jin.wu@bms.com.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem 25: 5490-5505 (2017)


Article DOI: 10.1016/j.bmc.2017.08.012
BindingDB Entry DOI: 10.7270/Q20V8G8N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M1 receptor


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492-7660, USA. Electronic address: yong-jin.wu@bms.com.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology...


Bioorg Med Chem 25: 5490-5505 (2017)


Article DOI: 10.1016/j.bmc.2017.08.012
BindingDB Entry DOI: 10.7270/Q20V8G8N
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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PubMed
n/an/a 3.20E+4n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 30 mins in presence of NADPH by LC-MS/MS analysis


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using warfarin as substrate after 30 mins in presence of NADPH by LC-MS/MS analysis


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Department of Discovery Chemistry Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam/testosterone as substrate after 30 mins in presence of NADPH by LC-MS/MS analysis


Bioorg Med Chem Lett 27: 2087-2093 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB
More data for this
Ligand-Target Pair