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Compile Data Set for Download or QSAR

Found 155 hits with Last Name = 'janovitz' and Initial = 'eb'   
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
Melanin-concentrating hormone receptor 1


(RAT)		BDBM50194196
PNG
(CHEMBL2147472)
Show SMILES COc1cc(ccc1OCC1(O)CC(F)(F)C1)-n1cnc2cc(sc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H19ClF2N2O4S/c1-32-19-8-16(6-7-18(19)33-12-23(31)10-24(26,27)11-23)29-13-28-17-9-20(34-21(17)22(29)30)14-2-4-15(25)5-3-14/h2-9,13,31H,10-12H2,1H3
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 12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to rat MCHR1

J Med Chem 59: 8848-8858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00676
BindingDB Entry DOI: 10.7270/Q2W95C41
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))		BDBM50194195
PNG
(CHEMBL3945242)
Show SMILES COc1cc(ccc1OCC1(CC(F)(F)C1)OP(O)(O)=O)-n1cnc2cc(sc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H20ClF2N2O7PS/c1-34-19-8-16(6-7-18(19)35-12-23(36-37(31,32)33)10-24(26,27)11-23)29-13-28-17-9-20(38-21(17)22(29)30)14-2-4-15(25)5-3-14/h2-9,13H,10-12H2,1H3,(H2,31,32,33)
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 2.92E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to MCHR1 (unknown origin)

J Med Chem 59: 8848-8858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00676
BindingDB Entry DOI: 10.7270/Q2W95C41
More data for this
Ligand-Target Pair
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))		BDBM50243975
PNG
(CHEMBL4080226)
Show SMILES COc1cc(N2CC[C@@H](Oc3ccc(cc3)N3N=C([C@@H](C)[C@@H]3CC(O)=O)C(F)(F)F)[C@H](C)C2)c(Cl)cn1 |r,c:18|
Show InChI InChI=1S/C25H28ClF3N4O4/c1-14-13-32(20-10-22(36-3)30-12-18(20)26)9-8-21(14)37-17-6-4-16(5-7-17)33-19(11-23(34)35)15(2)24(31-33)25(27,28)29/h4-7,10,12,14-15,19,21H,8-9,11,13H2,1-3H3,(H,34,35)/t14-,15+,19+,21-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50243975
PNG
(CHEMBL4080226)
Show SMILES COc1cc(N2CC[C@@H](Oc3ccc(cc3)N3N=C([C@@H](C)[C@@H]3CC(O)=O)C(F)(F)F)[C@H](C)C2)c(Cl)cn1 |r,c:18|
Show InChI InChI=1S/C25H28ClF3N4O4/c1-14-13-32(20-10-22(36-3)30-12-18(20)26)9-8-21(14)37-17-6-4-16(5-7-17)33-19(11-23(34)35)15(2)24(31-33)25(27,28)29/h4-7,10,12,14-15,19,21H,8-9,11,13H2,1-3H3,(H,34,35)/t14-,15+,19+,21-/m1/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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 2B6


(Homo sapiens (Human))		BDBM50243975
PNG
(CHEMBL4080226)
Show SMILES COc1cc(N2CC[C@@H](Oc3ccc(cc3)N3N=C([C@@H](C)[C@@H]3CC(O)=O)C(F)(F)F)[C@H](C)C2)c(Cl)cn1 |r,c:18|
Show InChI InChI=1S/C25H28ClF3N4O4/c1-14-13-32(20-10-22(36-3)30-12-18(20)26)9-8-21(14)37-17-6-4-16(5-7-17)33-19(11-23(34)35)15(2)24(31-33)25(27,28)29/h4-7,10,12,14-15,19,21H,8-9,11,13H2,1-3H3,(H,34,35)/t14-,15+,19+,21-/m1/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50614666
PNG
(CHEMBL5285988)
Show SMILES COCCCO[C@H]1CN([C@@H](CC(O)=O)[C@@H]1C)c1ccc(O[C@@H]2CCN(C[C@H]2C)c2cc(OC)ncc2Cl)cc1 |r|
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More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50243975
PNG
(CHEMBL4080226)
Show SMILES COc1cc(N2CC[C@@H](Oc3ccc(cc3)N3N=C([C@@H](C)[C@@H]3CC(O)=O)C(F)(F)F)[C@H](C)C2)c(Cl)cn1 |r,c:18|
Show InChI InChI=1S/C25H28ClF3N4O4/c1-14-13-32(20-10-22(36-3)30-12-18(20)26)9-8-21(14)37-17-6-4-16(5-7-17)33-19(11-23(34)35)15(2)24(31-33)25(27,28)29/h4-7,10,12,14-15,19,21H,8-9,11,13H2,1-3H3,(H,34,35)/t14-,15+,19+,21-/m1/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50614666
PNG
(CHEMBL5285988)
Show SMILES COCCCO[C@H]1CN([C@@H](CC(O)=O)[C@@H]1C)c1ccc(O[C@@H]2CCN(C[C@H]2C)c2cc(OC)ncc2Cl)cc1 |r|
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n/an/a 2.90E+4n/an/an/an/an/an/a


TBA



Citation and Details
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
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 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 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 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
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
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50614666
PNG
(CHEMBL5285988)
Show SMILES COCCCO[C@H]1CN([C@@H](CC(O)=O)[C@@H]1C)c1ccc(O[C@@H]2CCN(C[C@H]2C)c2cc(OC)ncc2Cl)cc1 |r|
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n/an/a 3.40E+4n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50243975
PNG
(CHEMBL4080226)
Show SMILES COc1cc(N2CC[C@@H](Oc3ccc(cc3)N3N=C([C@@H](C)[C@@H]3CC(O)=O)C(F)(F)F)[C@H](C)C2)c(Cl)cn1 |r,c:18|
Show InChI InChI=1S/C25H28ClF3N4O4/c1-14-13-32(20-10-22(36-3)30-12-18(20)26)9-8-21(14)37-17-6-4-16(5-7-17)33-19(11-23(34)35)15(2)24(31-33)25(27,28)29/h4-7,10,12,14-15,19,21H,8-9,11,13H2,1-3H3,(H,34,35)/t14-,15+,19+,21-/m1/s1
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n/an/a 3.80E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50614666
PNG
(CHEMBL5285988)
Show SMILES COCCCO[C@H]1CN([C@@H](CC(O)=O)[C@@H]1C)c1ccc(O[C@@H]2CCN(C[C@H]2C)c2cc(OC)ncc2Cl)cc1 |r|
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n/an/a 4.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50614666
PNG
(CHEMBL5285988)
Show SMILES COCCCO[C@H]1CN([C@@H](CC(O)=O)[C@@H]1C)c1ccc(O[C@@H]2CCN(C[C@H]2C)c2cc(OC)ncc2Cl)cc1 |r|
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n/an/a 4.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50614666
PNG
(CHEMBL5285988)
Show SMILES COCCCO[C@H]1CN([C@@H](CC(O)=O)[C@@H]1C)c1ccc(O[C@@H]2CCN(C[C@H]2C)c2cc(OC)ncc2Cl)cc1 |r|
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n/an/a 4.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50243975
PNG
(CHEMBL4080226)
Show SMILES COc1cc(N2CC[C@@H](Oc3ccc(cc3)N3N=C([C@@H](C)[C@@H]3CC(O)=O)C(F)(F)F)[C@H](C)C2)c(Cl)cn1 |r,c:18|
Show InChI InChI=1S/C25H28ClF3N4O4/c1-14-13-32(20-10-22(36-3)30-12-18(20)26)9-8-21(14)37-17-6-4-16(5-7-17)33-19(11-23(34)35)15(2)24(31-33)25(27,28)29/h4-7,10,12,14-15,19,21H,8-9,11,13H2,1-3H3,(H,34,35)/t14-,15+,19+,21-/m1/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
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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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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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))		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))		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
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))		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))		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))		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))		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))		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
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM20875
PNG
(1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihyd...)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/an/an/a 35.6n/an/a7.222



Bristol-Myers Squibb Company



Assay Description
Inhibitors were assayed for the ability to inhibit [14C]AMG uptake in a protein-free buffer over a 2 h incubation period. The response curve was fitt...

J Med Chem 51: 1145-9 (2008)


Article DOI: 10.1021/jm701272q
BindingDB Entry DOI: 10.7270/Q2PN93X4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium/glucose cotransporter 2


(Homo sapiens (Human))		BDBM20877
PNG
(3-(1-benzofuran-5-yl)-1-(2-hydroxy-4-methyl-6-{[(2...)
Show SMILES Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
Show InChI InChI=1S/C24H26O9/c1-12-8-16(27)20(15(26)4-2-13-3-5-17-14(10-13)6-7-31-17)18(9-12)32-24-23(30)22(29)21(28)19(11-25)33-24/h3,5-10,19,21-25,27-30H,2,4,11H2,1H3/t19-,21-,22+,23-,24-/m1/s1
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n/an/an/an/a 6.60n/an/a7.222



Bristol-Myers Squibb Company



Assay Description
Inhibitors were assayed for the ability to inhibit [14C]AMG uptake in a protein-free buffer over a 2 h incubation period. The response curve was fitt...

J Med Chem 51: 1145-9 (2008)


Article DOI: 10.1021/jm701272q
BindingDB Entry DOI: 10.7270/Q2PN93X4
More data for this
Ligand-Target Pair
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