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Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'langish' and Initial = 'ra'   
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
Hexokinase-4


(Homo sapiens (Human))
BDBM50585812
PNG
(CHEMBL5091943)
Show SMILES CCOP(=O)(Cc1csc(NC(=O)c2cc(O[C@@H](C)COC)cc(Oc3ccc(cc3)S(C)(=O)=O)c2)n1)OCC |r|
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n/an/a 122n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorescent labeled derivative from recombinant human hepatic glucokinase incubated for 30 mins in presence of 12 mM glucose by fluor...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase-4


(Homo sapiens (Human))
BDBM50585813
PNG
(CHEMBL5072532)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N3CCC3)c2)n1)OCC
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n/an/a 123n/an/an/an/an/an/a


TBA

Assay Description
Displacement of fluorescent labeled derivative from recombinant human hepatic glucokinase incubated for 30 mins in presence of 12 mM glucose by fluor...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50585813
PNG
(CHEMBL5072532)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N3CCC3)c2)n1)OCC
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n/an/a 7.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C8 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Cytochrome P450 4B1


(Homo sapiens)
BDBM50541296
PNG
(CHEMBL4636169)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccccc1OC |(38.91,-20.71,;40.24,-21.48,;41.58,-20.71,;42.91,-21.47,;44.24,-20.7,;44.25,-19.16,;45.58,-18.39,;45.58,-16.85,;46.91,-19.16,;46.91,-20.69,;48.25,-21.46,;45.58,-21.46,;45.58,-23,;44.25,-23.77,;44.25,-25.31,;45.58,-26.08,;46.92,-25.31,;46.91,-23.76,;48.24,-22.99,;49.58,-23.75,)|
Show InChI InChI=1S/C14H16N2O3S/c1-3-8-20-14-15-12(17)9-13(18)16(14)10-6-4-5-7-11(10)19-2/h4-7,9,18H,3,8H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP450 (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Cytochrome P450 4B1


(Homo sapiens)
BDBM50541318
PNG
(CHEMBL4632688)
Show SMILES CCCCc1nc(=O)cc(O)n1-c1c(C)cccc1OC |(56.29,-35.76,;57.62,-36.53,;58.95,-35.76,;60.29,-36.53,;61.62,-35.75,;61.62,-34.21,;62.96,-33.44,;62.96,-31.9,;64.29,-34.21,;64.29,-35.74,;65.63,-36.51,;62.96,-36.51,;62.96,-38.05,;64.29,-38.81,;65.62,-38.04,;64.3,-40.36,;62.96,-41.13,;61.63,-40.36,;61.63,-38.82,;60.29,-38.05,;58.96,-38.82,)|
Show InChI InChI=1S/C16H20N2O3/c1-4-5-9-13-17-14(19)10-15(20)18(13)16-11(2)7-6-8-12(16)21-3/h6-8,10,20H,4-5,9H2,1-3H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP450 (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50585813
PNG
(CHEMBL5072532)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N3CCC3)c2)n1)OCC
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n/an/a 3.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2B6 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50585813
PNG
(CHEMBL5072532)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N3CCC3)c2)n1)OCC
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n/an/a 3.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP1A2 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50585813
PNG
(CHEMBL5072532)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N3CCC3)c2)n1)OCC
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n/an/a 3.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2D6 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50585813
PNG
(CHEMBL5072532)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N3CCC3)c2)n1)OCC
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n/an/a 3.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C9 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50585813
PNG
(CHEMBL5072532)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N3CCC3)c2)n1)OCC
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n/an/a 3.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50585813
PNG
(CHEMBL5072532)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N3CCC3)c2)n1)OCC
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n/an/a 3.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C19 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585829
PNG
(CHEMBL5092846)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3ccc(cc3)S(=O)(=O)C(C)C)c2)n1)OCC
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n/an/a 3.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585830
PNG
(CHEMBL5072442)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3ccc(cc3)S(=O)(=O)N3CCC3)c2)n1)OCC
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n/an/a 3.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585823
PNG
(CHEMBL5081517)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(CF)CF)cc(Oc3ccc(cc3)S(C)(=O)=O)c2)n1)OCC
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n/an/a 4.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585812
PNG
(CHEMBL5091943)
Show SMILES CCOP(=O)(Cc1csc(NC(=O)c2cc(O[C@@H](C)COC)cc(Oc3ccc(cc3)S(C)(=O)=O)c2)n1)OCC |r|
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n/an/a 5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50585813
PNG
(CHEMBL5072532)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N3CCC3)c2)n1)OCC
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n/an/a 5.50E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of P-gp transporter (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585831
PNG
(CHEMBL5076377)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3ccc(nc3)C(=O)N3CCC3)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585832
PNG
(CHEMBL5087489)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3ccc(cn3)C(=O)N3CCC3)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585813
PNG
(CHEMBL5072532)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N3CCC3)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585833
PNG
(CHEMBL5094606)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(nc3)C(=O)N3CCC3)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585834
PNG
(CHEMBL5077438)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3ccc(nn3)C(=O)N3CCC3)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585835
PNG
(CHEMBL5079866)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(N)=O)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585836
PNG
(CHEMBL5082691)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)NC)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585837
PNG
(CHEMBL5080166)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N(C)C)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50541318
PNG
(CHEMBL4632688)
Show SMILES CCCCc1nc(=O)cc(O)n1-c1c(C)cccc1OC |(56.29,-35.76,;57.62,-36.53,;58.95,-35.76,;60.29,-36.53,;61.62,-35.75,;61.62,-34.21,;62.96,-33.44,;62.96,-31.9,;64.29,-34.21,;64.29,-35.74,;65.63,-36.51,;62.96,-36.51,;62.96,-38.05,;64.29,-38.81,;65.62,-38.04,;64.3,-40.36,;62.96,-41.13,;61.63,-40.36,;61.63,-38.82,;60.29,-38.05,;58.96,-38.82,)|
Show InChI InChI=1S/C16H20N2O3/c1-4-5-9-13-17-14(19)10-15(20)18(13)16-11(2)7-6-8-12(16)21-3/h6-8,10,20H,4-5,9H2,1-3H3
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50541296
PNG
(CHEMBL4636169)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccccc1OC |(38.91,-20.71,;40.24,-21.48,;41.58,-20.71,;42.91,-21.47,;44.24,-20.7,;44.25,-19.16,;45.58,-18.39,;45.58,-16.85,;46.91,-19.16,;46.91,-20.69,;48.25,-21.46,;45.58,-21.46,;45.58,-23,;44.25,-23.77,;44.25,-25.31,;45.58,-26.08,;46.92,-25.31,;46.91,-23.76,;48.24,-22.99,;49.58,-23.75,)|
Show InChI InChI=1S/C14H16N2O3S/c1-3-8-20-14-15-12(17)9-13(18)16(14)10-6-4-5-7-11(10)19-2/h4-7,9,18H,3,8H2,1-2H3
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n/an/a>8.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585827
PNG
(CHEMBL5088522)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)S(C)(=O)=O)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585826
PNG
(CHEMBL5085491)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(nc3)S(C)(=O)=O)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585825
PNG
(CHEMBL5086686)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3ccc(nn3)S(C)(=O)=O)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585824
PNG
(CHEMBL5084870)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3ccc(nc3)S(C)(=O)=O)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585822
PNG
(CHEMBL5083369)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(O[C@@H](C)CF)cc(Oc3ccc(cc3)S(C)(=O)=O)c2)n1)OCC |r|
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585821
PNG
(CHEMBL5093978)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3ccc(cc3)S(C)(=O)=O)c2)n1)OCC
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585820
PNG
(CHEMBL5093208)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(O[C@@H](CC)CO)cc(Oc3ccc(cc3)S(C)(=O)=O)c2)n1)OCC |r|
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585819
PNG
(CHEMBL5088988)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(O[C@@H](C)CO)cc(Oc3ccc(cc3)S(C)(=O)=O)c2)n1)OCC |r|
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585818
PNG
(CHEMBL5080889)
Show SMILES COC[C@H](C)Oc1cc(Oc2ccc(cc2)S(C)(=O)=O)cc(c1)C(=O)Nc1ccn(CP(C)(C)=O)n1 |r|
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585817
PNG
(CHEMBL5075882)
Show SMILES CCO[P@](C)(=O)Cn1ccc(NC(=O)c2cc(O[C@@H](C)COC)cc(Oc3ccc(cc3)S(C)(=O)=O)c2)n1 |r|
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585814
PNG
(CHEMBL5071861)
Show SMILES CCOP(=O)(Cn1ccc(NC(=O)c2cc(O[C@@H](C)COC)cc(Oc3ccc(cc3)S(C)(=O)=O)c2)n1)OCC |r|
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50585816
PNG
(CHEMBL5086985)
Show SMILES CCOP(=O)(Cc1cnc(NC(=O)c2cc(O[C@@H](C)COC)cc(Oc3ccc(cc3)S(C)(=O)=O)c2)cn1)OCC |r|
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TBA

Assay Description
Inhibition of hERG by patch clamp method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02110
BindingDB Entry DOI: 10.7270/Q2057KV7
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541295
PNG
(CHEMBL4635526)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccccc1
Show InChI InChI=1S/C13H14N2O2S/c1-2-8-18-13-14-11(16)9-12(17)15(13)10-6-4-3-5-7-10/h3-7,9,17H,2,8H2,1H3
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n/an/an/an/a 5.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541296
PNG
(CHEMBL4636169)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccccc1OC |(38.91,-20.71,;40.24,-21.48,;41.58,-20.71,;42.91,-21.47,;44.24,-20.7,;44.25,-19.16,;45.58,-18.39,;45.58,-16.85,;46.91,-19.16,;46.91,-20.69,;48.25,-21.46,;45.58,-21.46,;45.58,-23,;44.25,-23.77,;44.25,-25.31,;45.58,-26.08,;46.92,-25.31,;46.91,-23.76,;48.24,-22.99,;49.58,-23.75,)|
Show InChI InChI=1S/C14H16N2O3S/c1-3-8-20-14-15-12(17)9-13(18)16(14)10-6-4-5-7-11(10)19-2/h4-7,9,18H,3,8H2,1-2H3
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541297
PNG
(CHEMBL4644105)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1cccc(OC)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-7-20-14-15-12(17)9-13(18)16(14)10-5-4-6-11(8-10)19-2/h4-6,8-9,18H,3,7H2,1-2H3
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n/an/an/an/a 940n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541298
PNG
(CHEMBL4639386)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccc(OC)cc1
Show InChI InChI=1S/C14H16N2O3S/c1-3-8-20-14-15-12(17)9-13(18)16(14)10-4-6-11(19-2)7-5-10/h4-7,9,18H,3,8H2,1-2H3
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541299
PNG
(CHEMBL4648809)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccccc1C |(75.63,-6.41,;76.97,-7.18,;78.3,-6.4,;79.64,-7.17,;80.97,-6.4,;80.97,-4.85,;82.3,-4.08,;82.31,-2.54,;83.64,-4.86,;83.64,-6.39,;84.97,-7.16,;82.3,-7.16,;82.3,-8.69,;80.97,-9.46,;80.97,-11.01,;82.31,-11.78,;83.64,-11.01,;83.64,-9.46,;84.97,-8.68,)|
Show InChI InChI=1S/C14H16N2O2S/c1-3-8-19-14-15-12(17)9-13(18)16(14)11-7-5-4-6-10(11)2/h4-7,9,18H,3,8H2,1-2H3
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541300
PNG
(CHEMBL4642936)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1cccc(C)c1
Show InChI InChI=1S/C14H16N2O2S/c1-3-7-19-14-15-12(17)9-13(18)16(14)11-6-4-5-10(2)8-11/h4-6,8-9,18H,3,7H2,1-2H3
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541301
PNG
(CHEMBL4640721)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccc(C)cc1
Show InChI InChI=1S/C14H16N2O2S/c1-3-8-19-14-15-12(17)9-13(18)16(14)11-6-4-10(2)5-7-11/h4-7,9,18H,3,8H2,1-2H3
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541302
PNG
(CHEMBL4638547)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccccc1Cl |(40.28,-25.39,;41.62,-26.16,;42.95,-25.39,;44.29,-26.16,;45.62,-25.38,;45.62,-23.84,;46.96,-23.07,;46.96,-21.53,;48.29,-23.84,;48.29,-25.37,;49.62,-26.14,;46.95,-26.14,;46.95,-27.68,;45.63,-28.45,;45.62,-29.99,;46.96,-30.76,;48.29,-29.99,;48.29,-28.44,;49.62,-27.67,)|
Show InChI InChI=1S/C13H13ClN2O2S/c1-2-7-19-13-15-11(17)8-12(18)16(13)10-6-4-3-5-9(10)14/h3-6,8,18H,2,7H2,1H3
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541303
PNG
(CHEMBL4639331)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccccc1F |(56.55,-24.81,;57.89,-25.58,;59.22,-24.81,;60.55,-25.57,;61.89,-24.8,;61.89,-23.26,;63.22,-22.49,;63.22,-20.95,;64.56,-23.26,;64.56,-24.79,;65.89,-25.56,;63.22,-25.56,;63.22,-27.1,;61.89,-27.87,;61.89,-29.41,;63.22,-30.18,;64.56,-29.41,;64.56,-27.86,;65.89,-27.09,)|
Show InChI InChI=1S/C13H13FN2O2S/c1-2-7-19-13-15-11(17)8-12(18)16(13)10-6-4-3-5-9(10)14/h3-6,8,18H,2,7H2,1H3
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541304
PNG
(CHEMBL4640808)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccccc1Br |(75.66,-25.69,;77,-26.46,;78.33,-25.69,;79.66,-26.45,;81,-25.68,;81,-24.14,;82.33,-23.36,;82.33,-21.82,;83.66,-24.14,;83.67,-25.67,;85,-26.44,;82.33,-26.44,;82.33,-27.98,;81,-28.75,;81,-30.29,;82.33,-31.06,;83.67,-30.29,;83.67,-28.74,;85,-27.96,)|
Show InChI InChI=1S/C13H13BrN2O2S/c1-2-7-19-13-15-11(17)8-12(18)16(13)10-6-4-3-5-9(10)14/h3-6,8,18H,2,7H2,1H3
PDB

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n/an/an/an/a 155n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541305
PNG
(CHEMBL4642243)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccccc1C(F)(F)F |(2.99,-44.3,;4.32,-45.06,;5.65,-44.29,;6.99,-45.06,;8.31,-44.28,;8.32,-42.74,;9.65,-41.97,;9.66,-40.43,;10.98,-42.74,;10.98,-44.27,;12.31,-45.04,;9.65,-45.05,;9.65,-47.02,;8.32,-47.79,;8.32,-49.33,;9.66,-50.1,;10.99,-49.33,;10.98,-47.78,;12.31,-46.95,;11.53,-45.61,;13.08,-45.61,;13.67,-47.67,)|
Show InChI InChI=1S/C14H13F3N2O2S/c1-2-7-22-13-18-11(20)8-12(21)19(13)10-6-4-3-5-9(10)14(15,16)17/h3-6,8,21H,2,7H2,1H3
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n/an/an/an/a 90n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50541306
PNG
(CHEMBL4642418)
Show SMILES CCCSc1nc(=O)cc(O)n1-c1ccccc1CC |(20.85,-43.96,;22.19,-44.73,;23.52,-43.96,;24.85,-44.72,;26.19,-43.95,;26.19,-42.41,;27.52,-41.63,;27.52,-40.09,;28.86,-42.41,;28.86,-43.94,;30.19,-44.71,;27.52,-44.71,;27.52,-46.25,;26.19,-47.02,;26.19,-48.56,;27.52,-49.33,;28.86,-48.56,;28.86,-47.01,;30.19,-46.23,;31.52,-47,)|
Show InChI InChI=1S/C15H18N2O2S/c1-3-9-20-15-16-13(18)10-14(19)17(15)12-8-6-5-7-11(12)4-2/h5-8,10,19H,3-4,9H2,1-2H3
PDB

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n/an/an/an/a 140n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126955
BindingDB Entry DOI: 10.7270/Q27W6GRP
More data for this
Ligand-Target Pair
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