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Compile Data Set for Download or QSAR

Found 56 hits with Last Name = 'fischli' and Initial = 'c'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50238633
PNG
(CHEMBL4081080)
Show SMILES N\C(CC(O)c1cc2c(F)cc(F)cc2c2cc(ccc12)C(F)(F)F)=N/N=C/c1ccc(F)cc1
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n/an/a 67n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL




J Med Chem 60: 6036-6044 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00140
BindingDB Entry DOI: 10.7270/Q24M96TQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM79214
PNG
(1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthr...)
Show SMILES CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
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n/an/a 156n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of 5-HT uptake in rat synaptosomal fraction


J Med Chem 60: 6036-6044 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00140
BindingDB Entry DOI: 10.7270/Q24M96TQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50238630
PNG
(CHEBI:156095 | LUMEFANTRINE | Lumefantrine)
Show SMILES CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12
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n/an/a 377n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of noradrenaline uptake in rat synaptosomal fraction


J Med Chem 60: 6036-6044 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00140
BindingDB Entry DOI: 10.7270/Q24M96TQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50238629
PNG
(CHEMBL4105332)
Show SMILES CCN(CC)Cc1cc(\C=N\N=C(/N)CC(O)c2cc3c(F)cc(F)cc3c3cc(ccc23)C(F)(F)F)ccc1O
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n/an/a 390n/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL




J Med Chem 60: 6036-6044 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00140
BindingDB Entry DOI: 10.7270/Q24M96TQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347943
PNG
(CHEMBL1800770)
Show SMILES Cc1ccc(Nc2c(nc3CN(CCn23)C(=O)C(C)(C)N)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H26FN5O/c1-15-4-10-18(11-5-15)26-21-20(16-6-8-17(24)9-7-16)27-19-14-28(12-13-29(19)21)22(30)23(2,3)25/h4-11,26H,12-14,25H2,1-3H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Q-patch assay


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318672
PNG
((1R,3S)-5'-Chloro-3-methyl-2,3,4,9-tetrahydrospiro...)
Show SMILES C[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H16ClN3O/c1-10-8-13-12-4-2-3-5-15(12)21-17(13)19(23-10)14-9-11(20)6-7-16(14)22-18(19)24/h2-7,9-10,21,23H,8H2,1H3,(H,22,24)/t10-,19+/m0/s1
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n/an/a 1.51E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318670
PNG
((1R,3S)-5'-Chloro-6-fluoro-3-methyl-2,3,4,9-tetrah...)
Show SMILES C[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15ClFN3O/c1-9-6-13-12-8-11(21)3-5-15(12)22-17(13)19(24-9)14-7-10(20)2-4-16(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m0/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347944
PNG
(CHEMBL1800772)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(Cl)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H23ClFN5O/c1-22(2,25)21(30)28-11-12-29-18(13-28)27-19(14-3-7-16(24)8-4-14)20(29)26-17-9-5-15(23)6-10-17/h3-10,26H,11-13,25H2,1-2H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Q-patch assay


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318668
PNG
((1R,3S)-5',7-Dichloro-3-methyl-2,3,4,9-tetrahydros...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15Cl2N3O/c1-9-6-13-12-4-2-11(21)8-16(12)22-17(13)19(24-9)14-7-10(20)3-5-15(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m0/s1
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n/an/a 4.11E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347945
PNG
(CHEMBL1800774)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H22F3N5O/c1-22(2,26)21(31)29-9-10-30-18(12-29)28-19(13-3-5-14(23)6-4-13)20(30)27-15-7-8-16(24)17(25)11-15/h3-8,11,27H,9-10,12,26H2,1-2H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Q-patch assay


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318666
PNG
((1R,3S)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a 5.42E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347939
PNG
(CHEMBL1800137)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H23F2N5O/c1-22(2,25)21(30)28-11-12-29-18(13-28)27-19(14-3-5-15(23)6-4-14)20(29)26-17-9-7-16(24)8-10-17/h3-10,26H,11-13,25H2,1-2H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in CHO cells by patch clamp assay


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347939
PNG
(CHEMBL1800137)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H23F2N5O/c1-22(2,25)21(30)28-11-12-29-18(13-28)27-19(14-3-5-15(23)6-4-14)20(29)26-17-9-7-16(24)8-10-17/h3-10,26H,11-13,25H2,1-2H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Q-patch assay


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347947
PNG
(CHEMBL1800776)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(Cl)c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H22ClF2N5O/c1-22(2,26)21(31)29-9-10-30-18(12-29)28-19(13-3-5-14(24)6-4-13)20(30)27-15-7-8-16(23)17(25)11-15/h3-8,11,27H,9-10,12,26H2,1-2H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Q-patch assay


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347941
PNG
(CHEMBL1800768)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1cccc(F)c1
Show InChI InChI=1S/C22H23F2N5O/c1-22(2,25)21(30)28-10-11-29-18(13-28)27-19(14-4-3-5-16(24)12-14)20(29)26-17-8-6-15(23)7-9-17/h3-9,12,26H,10-11,13,25H2,1-2H3
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n/an/a 5.70E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Q-patch assay


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>6.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318664
PNG
((1R,3S)-5'-Chloro-6,7-difluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14ClF2N3O/c1-8-4-11-10-6-13(21)14(22)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
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n/an/a 7.35E+3n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50347945
PNG
(CHEMBL1800774)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H22F3N5O/c1-22(2,26)21(31)29-9-10-30-18(12-29)28-19(13-3-5-14(23)6-4-13)20(30)27-15-7-8-16(24)17(25)11-15/h3-8,11,27H,9-10,12,26H2,1-2H3
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n/an/a>8.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 1A2


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50347939
PNG
(CHEMBL1800137)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H23F2N5O/c1-22(2,25)21(30)28-11-12-29-18(13-28)27-19(14-3-5-15(23)6-4-14)20(29)26-17-9-7-16(24)8-10-17/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>8.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 1A2


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50347945
PNG
(CHEMBL1800774)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H22F3N5O/c1-22(2,26)21(31)29-9-10-30-18(12-29)28-19(13-3-5-14(23)6-4-13)20(30)27-15-7-8-16(24)17(25)11-15/h3-8,11,27H,9-10,12,26H2,1-2H3
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n/an/a>8.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 3A4


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50347939
PNG
(CHEMBL1800137)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H23F2N5O/c1-22(2,25)21(30)28-11-12-29-18(13-28)27-19(14-3-5-15(23)6-4-14)20(29)26-17-9-7-16(24)8-10-17/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>8.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 2D6


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50347945
PNG
(CHEMBL1800774)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H22F3N5O/c1-22(2,26)21(31)29-9-10-30-18(12-29)28-19(13-3-5-14(23)6-4-13)20(30)27-15-7-8-16(24)17(25)11-15/h3-8,11,27H,9-10,12,26H2,1-2H3
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n/an/a>8.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 2C19


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50347939
PNG
(CHEMBL1800137)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H23F2N5O/c1-22(2,25)21(30)28-11-12-29-18(13-28)27-19(14-3-5-15(23)6-4-14)20(29)26-17-9-7-16(24)8-10-17/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>8.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 2C19


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50347939
PNG
(CHEMBL1800137)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H23F2N5O/c1-22(2,25)21(30)28-11-12-29-18(13-28)27-19(14-3-5-15(23)6-4-14)20(29)26-17-9-7-16(24)8-10-17/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>8.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 2C9


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50347945
PNG
(CHEMBL1800774)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H22F3N5O/c1-22(2,26)21(31)29-9-10-30-18(12-29)28-19(13-3-5-14(23)6-4-13)20(30)27-15-7-8-16(24)17(25)11-15/h3-8,11,27H,9-10,12,26H2,1-2H3
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n/an/a>8.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 2C9


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50347945
PNG
(CHEMBL1800774)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H22F3N5O/c1-22(2,26)21(31)29-9-10-30-18(12-29)28-19(13-3-5-14(23)6-4-13)20(30)27-15-7-8-16(24)17(25)11-15/h3-8,11,27H,9-10,12,26H2,1-2H3
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n/an/a>8.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 2D6


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50347939
PNG
(CHEMBL1800137)
Show SMILES CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H23F2N5O/c1-22(2,25)21(30)28-11-12-29-18(13-28)27-19(14-3-5-15(23)6-4-14)20(29)26-17-9-7-16(24)8-10-17/h3-10,26H,11-13,25H2,1-2H3
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n/an/a>8.90E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 3A4


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318671
PNG
((1S,3R)-5'-Chloro-3-methyl-2,3,4,9-tetrahydrospiro...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H16ClN3O/c1-10-8-13-12-4-2-3-5-15(12)21-17(13)19(23-10)14-9-11(20)6-7-16(14)22-18(19)24/h2-7,9-10,21,23H,8H2,1H3,(H,22,24)/t10-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318669
PNG
((1S,3R)-5'-Chloro-6-fluoro-3-methyl-2,3,4,9-tetrah...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15ClFN3O/c1-9-6-13-12-8-11(21)3-5-15(12)22-17(13)19(24-9)14-7-10(20)2-4-16(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318667
PNG
((1S,3R)-5',7-Dichloro-3-methyl-2,3,4,9-tetrahydros...)
Show SMILES C[C@@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H15Cl2N3O/c1-9-6-13-12-4-2-11(21)8-16(12)22-17(13)19(24-9)14-7-10(20)3-5-15(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318663
PNG
((1S,3R)-5'-Chloro-6,7-difluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14ClF2N3O/c1-8-4-11-10-6-13(21)14(22)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50347948
PNG
(CHEMBL601821 | GNF-PF-5069)
Show SMILES NCC(=O)N1CCn2c(C1)nc(c2Nc1ccc2OCOc2c1)-c1ccccc1
Show InChI InChI=1S/C21H21N5O3/c22-11-19(27)25-8-9-26-18(12-25)24-20(14-4-2-1-3-5-14)21(26)23-15-6-7-16-17(10-15)29-13-28-16/h1-7,10,23H,8-9,11-13,22H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 2C9


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50347948
PNG
(CHEMBL601821 | GNF-PF-5069)
Show SMILES NCC(=O)N1CCn2c(C1)nc(c2Nc1ccc2OCOc2c1)-c1ccccc1
Show InChI InChI=1S/C21H21N5O3/c22-11-19(27)25-8-9-26-18(12-25)24-20(14-4-2-1-3-5-14)21(26)23-15-6-7-16-17(10-15)29-13-28-16/h1-7,10,23H,8-9,11-13,22H2
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 1A2


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50347948
PNG
(CHEMBL601821 | GNF-PF-5069)
Show SMILES NCC(=O)N1CCn2c(C1)nc(c2Nc1ccc2OCOc2c1)-c1ccccc1
Show InChI InChI=1S/C21H21N5O3/c22-11-19(27)25-8-9-26-18(12-25)24-20(14-4-2-1-3-5-14)21(26)23-15-6-7-16-17(10-15)29-13-28-16/h1-7,10,23H,8-9,11-13,22H2
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 2C19


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50347948
PNG
(CHEMBL601821 | GNF-PF-5069)
Show SMILES NCC(=O)N1CCn2c(C1)nc(c2Nc1ccc2OCOc2c1)-c1ccccc1
Show InChI InChI=1S/C21H21N5O3/c22-11-19(27)25-8-9-26-18(12-25)24-20(14-4-2-1-3-5-14)21(26)23-15-6-7-16-17(10-15)29-13-28-16/h1-7,10,23H,8-9,11-13,22H2
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 2D6


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50347948
PNG
(CHEMBL601821 | GNF-PF-5069)
Show SMILES NCC(=O)N1CCn2c(C1)nc(c2Nc1ccc2OCOc2c1)-c1ccccc1
Show InChI InChI=1S/C21H21N5O3/c22-11-19(27)25-8-9-26-18(12-25)24-20(14-4-2-1-3-5-14)21(26)23-15-6-7-16-17(10-15)29-13-28-16/h1-7,10,23H,8-9,11-13,22H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP 3A4


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50318665
PNG
((1S,3R)-5',7-Dichloro-6-fluoro-3-methyl-2,3,4,9-te...)
Show SMILES C[C@@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis


J Med Chem 53: 5155-64 (2010)


Article DOI: 10.1021/jm100410f
BindingDB Entry DOI: 10.7270/Q2TM7C2C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347942
PNG
(CHEMBL1800769)
Show SMILES Cc1ccc(Nc2c(nc3CN(CCn23)C(=O)CN)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H22FN5O/c1-14-2-8-17(9-3-14)24-21-20(15-4-6-16(22)7-5-15)25-18-13-26(19(28)12-23)10-11-27(18)21/h2-9,24H,10-13,23H2,1H3
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n/an/a 1.11E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Q-patch assay


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50388536
PNG
(CHEMBL2058831)
Show SMILES CC(C)[C@H]1N(CCn2c(Nc3ccc(F)c(Cl)c3)c(nc12)-c1ccc(F)cc1)C(=O)CN |r|
Show InChI InChI=1S/C23H24ClF2N5O/c1-13(2)21-23-29-20(14-3-5-15(25)6-4-14)22(28-16-7-8-18(26)17(24)11-16)31(23)10-9-30(21)19(32)12-27/h3-8,11,13,21,28H,9-10,12,27H2,1-2H3/t21-/m1/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in CHO cells by patch clamp assay


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
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n/an/a 1.34E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in CHO cells by patch clamp assay


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347948
PNG
(CHEMBL601821 | GNF-PF-5069)
Show SMILES NCC(=O)N1CCn2c(C1)nc(c2Nc1ccc2OCOc2c1)-c1ccccc1
Show InChI InChI=1S/C21H21N5O3/c22-11-19(27)25-8-9-26-18(12-25)24-20(14-4-2-1-3-5-14)21(26)23-15-6-7-16-17(10-15)29-13-28-16/h1-7,10,23H,8-9,11-13,22H2
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n/an/a 1.90E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Q-patch assay


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347946
PNG
(CHEMBL1800775)
Show SMILES NCC(=O)N1CCn2c(C1)nc(c2Nc1ccc(Cl)c(F)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H18ClF2N5O/c21-15-6-5-14(9-16(15)23)25-20-19(12-1-3-13(22)4-2-12)26-17-11-27(18(29)10-24)7-8-28(17)20/h1-6,9,25H,7-8,10-11,24H2
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n/an/a 2.10E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Q-patch assay


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50388534
PNG
(CHEMBL2058837)
Show SMILES CC(C)(N)C(=O)N1CCn2c(Nc3ccc(F)cc3)c(nc2C1(C)C)-c1ccc(F)cc1
Show InChI InChI=1S/C24H27F2N5O/c1-23(2,27)22(32)31-14-13-30-20(28-18-11-9-17(26)10-12-18)19(29-21(30)24(31,3)4)15-5-7-16(25)8-6-15/h5-12,28H,13-14,27H2,1-4H3
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n/an/a 2.19E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in CHO cells by patch clamp assay


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50388535
PNG
(CHEMBL2057225)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)c(F)c3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H22F3N5O/c1-22(2)21-28-19(13-3-5-14(23)6-4-13)20(27-15-7-8-16(24)17(25)11-15)29(21)9-10-30(22)18(31)12-26/h3-8,11,27H,9-10,12,26H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in CHO cells by patch clamp assay


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347940
PNG
(CHEMBL1800831)
Show SMILES NCC(=O)N1CCn2c(C1)nc(c2Nc1ccc(F)cc1)-c1cccc(F)c1
Show InChI InChI=1S/C20H19F2N5O/c21-14-4-6-16(7-5-14)24-20-19(13-2-1-3-15(22)10-13)25-17-12-26(18(28)11-23)8-9-27(17)20/h1-7,10,24H,8-9,11-12,23H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Q-patch assay


J Med Chem 54: 5116-30 (2011)


Article DOI: 10.1021/jm2003359
BindingDB Entry DOI: 10.7270/Q2FX79SN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50388533
PNG
(CHEMBL2058838)
Show SMILES Cc1ccc(Nc2c(nc3n2CCN(C(=O)C(C)(C)N)C3(C)C)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H30FN5O/c1-16-6-12-19(13-7-16)28-21-20(17-8-10-18(26)11-9-17)29-22-25(4,5)31(15-14-30(21)22)23(32)24(2,3)27/h6-13,28H,14-15,27H2,1-5H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in CHO cells by patch clamp assay


J Med Chem 55: 4244-73 (2012)


Article DOI: 10.1021/jm300041e
BindingDB Entry DOI: 10.7270/Q21V5G1P
More data for this
Ligand-Target Pair
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