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Compile Data Set for Download or QSAR

Found 37 hits with Last Name = 'fitzpatrick' and Initial = 'w'   
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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 2C9


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 19A1


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50370258
PNG
(TROLEANDOMYCIN | Triacetyloleandomycin)
Show SMILES CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
Show InChI InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 45 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50131898
PNG
((E)-N-[1-((S)-4-Fluoro-3-morpholin-4-yl-phenyl)-et...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccc(F)cc1)c1ccc(F)c(c1)N1CCOCC1
Show InChI InChI=1S/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/b9-4+/t15-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 5 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50131898
PNG
((E)-N-[1-((S)-4-Fluoro-3-morpholin-4-yl-phenyl)-et...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccc(F)cc1)c1ccc(F)c(c1)N1CCOCC1
Show InChI InChI=1S/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/b9-4+/t15-/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 using BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 30 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50131898
PNG
((E)-N-[1-((S)-4-Fluoro-3-morpholin-4-yl-phenyl)-et...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccc(F)cc1)c1ccc(F)c(c1)N1CCOCC1
Show InChI InChI=1S/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/b9-4+/t15-/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 45 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50370258
PNG
(TROLEANDOMYCIN | Triacetyloleandomycin)
Show SMILES CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
Show InChI InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 using BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 30 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50131898
PNG
((E)-N-[1-((S)-4-Fluoro-3-morpholin-4-yl-phenyl)-et...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccc(F)cc1)c1ccc(F)c(c1)N1CCOCC1
Show InChI InChI=1S/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/b9-4+/t15-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 15 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 45 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin]


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 using BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 30 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50370258
PNG
(TROLEANDOMYCIN | Triacetyloleandomycin)
Show SMILES CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
Show InChI InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 15 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50370258
PNG
(TROLEANDOMYCIN | Triacetyloleandomycin)
Show SMILES CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
Show InChI InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
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n/an/a 6.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 5 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/a 6.20E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 15 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/a 7.60E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with Benzoylresorufin


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/a 7.80E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 1A2


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/a 9.60E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 5 minutes


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cytochrome P450 2D6


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50442470
PNG
(CHEMBL401942)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1F)c1cccc(Oc2cccnc2)c1
Show InChI InChI=1S/C22H19FN2O2/c1-16(25-22(26)12-11-17-6-2-3-10-21(17)23)18-7-4-8-19(14-18)27-20-9-5-13-24-15-20/h2-16H,1H3,(H,25,26)/b12-11+/t16-/m0/s1
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n/an/an/an/a 2.40n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay


Bioorg Med Chem Lett 23: 6188-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.092
BindingDB Entry DOI: 10.7270/Q2F76F0Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50410081
PNG
(CHEMBL361184)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1F)c1cccc(c1)-c1ccc(F)nc1
Show InChI InChI=1S/C22H18F2N2O/c1-15(26-22(27)12-10-16-5-2-3-8-20(16)23)17-6-4-7-18(13-17)19-9-11-21(24)25-14-19/h2-15H,1H3,(H,26,27)/b12-10+/t15-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay


Bioorg Med Chem Lett 23: 6188-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.092
BindingDB Entry DOI: 10.7270/Q2F76F0Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50410077
PNG
(CHEMBL180886)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1Cl)c1ccc2OCOc2c1
Show InChI InChI=1S/C18H16ClNO3/c1-12(14-6-8-16-17(10-14)23-11-22-16)20-18(21)9-7-13-4-2-3-5-15(13)19/h2-10,12H,11H2,1H3,(H,20,21)/b9-7+/t12-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay


Bioorg Med Chem Lett 23: 6188-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.092
BindingDB Entry DOI: 10.7270/Q2F76F0Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50143560
PNG
((E)-N-[(S)-1-(4-Cyclopropylmethyl-3,4-dihydro-2H-b...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1F)c1ccc2OCCN(CC3CC3)c2c1
Show InChI InChI=1S/C23H25FN2O2/c1-16(25-23(27)11-9-18-4-2-3-5-20(18)24)19-8-10-22-21(14-19)26(12-13-28-22)15-17-6-7-17/h2-5,8-11,14,16-17H,6-7,12-13,15H2,1H3,(H,25,27)/b11-9+/t16-/m0/s1
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n/an/an/an/a 60n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay


Bioorg Med Chem Lett 23: 6188-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.092
BindingDB Entry DOI: 10.7270/Q2F76F0Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50143558
PNG
(CHEMBL41355 | EZOGABINE | N-(2-amino-4-(4-fluorobe...)
Show SMILES CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
Show InChI InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
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n/an/an/an/a 1.30E+3n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay


Bioorg Med Chem Lett 23: 6188-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.092
BindingDB Entry DOI: 10.7270/Q2F76F0Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/an/an/a 3.20E+3n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay


Bioorg Med Chem Lett 23: 6188-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.092
BindingDB Entry DOI: 10.7270/Q2F76F0Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50442469
PNG
(CHEMBL2440362)
Show SMILES C[C@@H](NC(=O)\C=C\c1ccccc1F)c1cccc(Oc2cccnc2)c1 |r|
Show InChI InChI=1S/C22H19FN2O2/c1-16(25-22(26)12-11-17-6-2-3-10-21(17)23)18-7-4-8-19(14-18)27-20-9-5-13-24-15-20/h2-16H,1H3,(H,25,26)/b12-11+/t16-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay


Bioorg Med Chem Lett 23: 6188-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.092
BindingDB Entry DOI: 10.7270/Q2F76F0Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50442468
PNG
(CHEMBL2440364)
Show SMILES C[C@@H](NC(=O)\C=C\c1cc(F)ccc1F)c1cccc(Oc2ccncc2)c1 |r|
Show InChI InChI=1S/C22H18F2N2O2/c1-15(26-22(27)8-5-17-13-18(23)6-7-21(17)24)16-3-2-4-20(14-16)28-19-9-11-25-12-10-19/h2-15H,1H3,(H,26,27)/b8-5+/t15-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay


Bioorg Med Chem Lett 23: 6188-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.092
BindingDB Entry DOI: 10.7270/Q2F76F0Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/an/an/a 690n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Effective concentration against Potassium voltage gated channel, KQT-like subfamily, member 2 expressed in SH-SY5Y human neuroblastoma cells


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Homo sapiens (Human))
BDBM50131898
PNG
((E)-N-[1-((S)-4-Fluoro-3-morpholin-4-yl-phenyl)-et...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccc(F)cc1)c1ccc(F)c(c1)N1CCOCC1
Show InChI InChI=1S/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/b9-4+/t15-/m0/s1
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n/an/an/an/a 1.55E+3n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Effective concentration against Potassium voltage gated channel, KQT-like subfamily, member 2 expressed in SH-SY5Y human neuroblastoma cells


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Homo sapiens (Human))
BDBM50131898
PNG
((E)-N-[1-((S)-4-Fluoro-3-morpholin-4-yl-phenyl)-et...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccc(F)cc1)c1ccc(F)c(c1)N1CCOCC1
Show InChI InChI=1S/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/b9-4+/t15-/m0/s1
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n/an/an/an/a 1.20E+3n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Effective concentration against Potassium voltage gated channel KQT-like subfamily, member 2 expressed in HEK 293 cells


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Homo sapiens (Human))
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/an/an/a 3.00E+3n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Effective concentration against Potassium voltage gated channel KQT-like subfamily, member 2 expressed in HEK 293 cells


J Med Chem 46: 3778-81 (2003)


Article DOI: 10.1021/jm034111v
BindingDB Entry DOI: 10.7270/Q2RJ4K66
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50143561
PNG
((E)-N-[(S)-1-(3,4-Dihydro-2H-benzo[1,4]oxazin-6-yl...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1F)c1ccc2OCCNc2c1
Show InChI InChI=1S/C19H19FN2O2/c1-13(15-6-8-18-17(12-15)21-10-11-24-18)22-19(23)9-7-14-4-2-3-5-16(14)20/h2-9,12-13,21H,10-11H2,1H3,(H,22,23)/b9-7+/t13-/m0/s1
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n/an/an/an/a 2.00E+3n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Whole-cell patch-clamp on recombinant mouse KCNQ2 channels expressed in HEK 293 cells at -40 mV


Bioorg Med Chem Lett 14: 1991-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.069
BindingDB Entry DOI: 10.7270/Q2MG7NZ3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50143559
PNG
((E)-N-[1-((S)-4-Ethyl-3,4-dihydro-2H-benzo[1,4]oxa...)
Show SMILES CCN1CCOc2ccc(cc12)[C@H](C)NC(=O)\C=C\c1ccccc1F
Show InChI InChI=1S/C21H23FN2O2/c1-3-24-12-13-26-20-10-8-17(14-19(20)24)15(2)23-21(25)11-9-16-6-4-5-7-18(16)22/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,25)/b11-9+/t15-/m0/s1
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n/an/an/an/a 200n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Whole-cell patch-clamp on recombinant mouse KCNQ2 channels expressed in HEK 293 cells at -40 mV


Bioorg Med Chem Lett 14: 1991-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.069
BindingDB Entry DOI: 10.7270/Q2MG7NZ3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50143560
PNG
((E)-N-[(S)-1-(4-Cyclopropylmethyl-3,4-dihydro-2H-b...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1F)c1ccc2OCCN(CC3CC3)c2c1
Show InChI InChI=1S/C23H25FN2O2/c1-16(25-23(27)11-9-18-4-2-3-5-20(18)24)19-8-10-22-21(14-19)26(12-13-28-22)15-17-6-7-17/h2-5,8-11,14,16-17H,6-7,12-13,15H2,1H3,(H,25,27)/b11-9+/t16-/m0/s1
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n/an/an/an/a 60n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Whole-cell patch-clamp on recombinant mouse KCNQ2 channels expressed in HEK 293 cells at -40 mV


Bioorg Med Chem Lett 14: 1991-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.069
BindingDB Entry DOI: 10.7270/Q2MG7NZ3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50143558
PNG
(CHEMBL41355 | EZOGABINE | N-(2-amino-4-(4-fluorobe...)
Show SMILES CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
Show InChI InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
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n/an/an/an/a 1.30E+3n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Whole-cell patch-clamp on recombinant mouse KCNQ2 channels expressed in HEK 293 cells at -40 mV


Bioorg Med Chem Lett 14: 1991-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.069
BindingDB Entry DOI: 10.7270/Q2MG7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50442471
PNG
(CHEMBL2440363)
Show SMILES C[C@H](NC(=O)\C=C\c1cc(F)ccc1F)c1cccc(Oc2ccncc2)c1 |r|
Show InChI InChI=1S/C22H18F2N2O2/c1-15(26-22(27)8-5-17-13-18(23)6-7-21(17)24)16-3-2-4-20(14-16)28-19-9-11-25-12-10-19/h2-15H,1H3,(H,26,27)/b8-5+/t15-/m0/s1
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n/an/an/an/a 0.900n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay


Bioorg Med Chem Lett 23: 6188-91 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.092
BindingDB Entry DOI: 10.7270/Q2F76F0Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50143557
PNG
((E)-3-(2-Fluoro-phenyl)-N-[1-((S)-4-methyl-3,4-dih...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1F)c1ccc2OCCN(C)c2c1
Show InChI InChI=1S/C20H21FN2O2/c1-14(16-7-9-19-18(13-16)23(2)11-12-25-19)22-20(24)10-8-15-5-3-4-6-17(15)21/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)/b10-8+/t14-/m0/s1
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n/an/an/an/a 940n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Whole-cell patch-clamp on recombinant mouse KCNQ2 channels expressed in HEK 293 cells at -40 mV


Bioorg Med Chem Lett 14: 1991-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.069
BindingDB Entry DOI: 10.7270/Q2MG7NZ3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily KQT member 2


(Mus musculus)
BDBM50130610
PNG
((E)-N-[(S)-1-(3-Morpholin-4-yl-phenyl)-ethyl]-3-ph...)
Show SMILES C[C@H](NC(=O)\C=C\c1ccccc1)c1cccc(c1)N1CCOCC1
Show InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
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n/an/an/an/a 3.28E+3n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Whole-cell patch-clamp on recombinant mouse KCNQ2 channels expressed in HEK 293 cells at -40 mV


Bioorg Med Chem Lett 14: 1991-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.069
BindingDB Entry DOI: 10.7270/Q2MG7NZ3
More data for this
Ligand-Target Pair