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Compile Data Set for Download or QSAR

Found 68 hits with Last Name = 'nelson' 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
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056351
PNG
(CHEMBL3326569)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1 |r|
Show InChI InChI=1/C21H20FN3O2/c1-21(2)11-18(16-10-14(22)6-7-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/s2
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n/an/a 2n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056358
PNG
(CHEMBL3326581)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H22FN3O2/c1-13-9-17-14(12-24-13)5-4-6-18(17)25-21(27)26-19-11-22(2,3)28-20-10-15(23)7-8-16(19)20/h4-10,12,19H,11H2,1-3H3,(H2,25,26,27)/t19-/s2
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n/an/a 3n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50232114
PNG
((R)-1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(...)
Show SMILES CC(C)(C)c1ccc2[C@@H](CCc2c1)NC(=O)Nc1cccc2[nH]ncc12
Show InChI InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056434
PNG
(CHEMBL3326575)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccccc2O1 |r|
Show InChI InChI=1/C21H21N3O2/c1-21(2)12-18(16-7-3-4-9-19(16)26-21)24-20(25)23-17-8-5-6-14-13-22-11-10-15(14)17/h3-11,13,18H,12H2,1-2H3,(H2,23,24,25)/t18-/s2
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n/an/a 4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056352
PNG
(CHEMBL3326570)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(F)cc2O1 |r|
Show InChI InChI=1/C21H20FN3O2/c1-21(2)11-18(16-7-6-14(22)10-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/s2
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n/an/a 4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056408
PNG
(CHEMBL3326587)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(F)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H20F3N3O2/c1-13-7-17-14(10-26-13)3-2-4-18(17)27-21(29)28-19-9-22(11-23,12-24)30-20-8-15(25)5-6-16(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/s2
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n/an/a 5n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056426
PNG
(CHEMBL3326589)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(ccc34)C3CC3)cccc2cn1 |r|
Show InChI InChI=1/C25H25F2N3O2/c1-15-9-20-18(12-28-15)3-2-4-21(20)29-24(31)30-22-11-25(13-26,14-27)32-23-10-17(16-5-6-16)7-8-19(22)23/h2-4,7-10,12,16,22H,5-6,11,13-14H2,1H3,(H2,29,30,31)/t22-/s2
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n/an/a 5n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056389
PNG
(CHEMBL3326584)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c(F)c(ccc34)C(F)(F)F)cccc2cn1 |r|
Show InChI InChI=1/C23H21F4N3O2/c1-12-9-15-13(11-28-12)5-4-6-17(15)29-21(31)30-18-10-22(2,3)32-20-14(18)7-8-16(19(20)24)23(25,26)27/h4-9,11,18H,10H2,1-3H3,(H2,29,30,31)/t18-/s2
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n/an/a 5n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056387
PNG
(CHEMBL3326582)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c(F)c(F)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H21F2N3O2/c1-12-9-15-13(11-25-12)5-4-6-17(15)26-21(28)27-18-10-22(2,3)29-20-14(18)7-8-16(23)19(20)24/h4-9,11,18H,10H2,1-3H3,(H2,26,27,28)/t18-/s2
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n/an/a 5n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056353
PNG
(CHEMBL3326576)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(OC(F)(F)F)cc2O1 |r|
Show InChI InChI=1/C22H20F3N3O3/c1-21(2)11-18(16-7-6-14(10-19(16)31-21)30-22(23,24)25)28-20(29)27-17-5-3-4-13-12-26-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,27,28,29)/t18-/s2
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n/an/a 6n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056354
PNG
(CHEMBL3326577)
Show SMILES CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1 |r|
Show InChI InChI=1/C23H24FN3O2/c1-3-23(4-2)13-20(18-12-16(24)8-9-21(18)29-23)27-22(28)26-19-7-5-6-15-14-25-11-10-17(15)19/h5-12,14,20H,3-4,13H2,1-2H3,(H2,26,27,28)/t20-/s2
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n/an/a 6n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056435
PNG
(CHEMBL3326574)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3CC[C@H](O)Cc23)c2ccc(F)cc2O1 |r|
Show InChI InChI=1/C22H25FN2O3/c1-22(2)12-19(16-9-7-14(23)10-20(16)28-22)25-21(27)24-18-5-3-4-13-6-8-15(26)11-17(13)18/h3-5,7,9-10,15,19,26H,6,8,11-12H2,1-2H3,(H2,24,25,27)/t15-,19+/s2
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n/an/a 7n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056437
PNG
(CHEMBL3326572)
Show SMILES CN1N=CC2C1C=CC=C2NC(=O)N[C@@H]1CC(C)(C)Oc2cc(F)ccc12 |r,c:2,7,9|
Show InChI InChI=1/C20H23FN4O2/c1-20(2)10-16(13-8-7-12(21)9-18(13)27-20)24-19(26)23-15-5-4-6-17-14(15)11-22-25(17)3/h4-9,11,14,16-17H,10H2,1-3H3,(H2,23,24,26)/t14?,16-,17?/s2
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n/an/a 7n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056436
PNG
(CHEMBL3326573)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3CC[C@@H](O)Cc23)c2ccc(F)cc2O1 |r|
Show InChI InChI=1/C22H25FN2O3/c1-22(2)12-19(16-9-7-14(23)10-20(16)28-22)25-21(27)24-18-5-3-4-13-6-8-15(26)11-17(13)18/h3-5,7,9-10,15,19,26H,6,8,11-12H2,1-2H3,(H2,24,25,27)/t15-,19-/s2
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n/an/a 7n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056425
PNG
(CHEMBL3326588)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H20ClF2N3O2/c1-13-7-17-14(10-26-13)3-2-4-18(17)27-21(29)28-19-9-22(11-24,12-25)30-20-8-15(23)5-6-16(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/s2
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n/an/a 9n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056386
PNG
(CHEMBL3325460)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(ccc34)C(F)(F)F)cccc2cn1 |r|
Show InChI InChI=1/C23H22F3N3O2/c1-13-9-17-14(12-27-13)5-4-6-18(17)28-21(30)29-19-11-22(2,3)31-20-10-15(23(24,25)26)7-8-16(19)20/h4-10,12,19H,11H2,1-3H3,(H2,28,29,30)/t19-/s2
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n/an/a 10n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50321851
PNG
((R)-8-{5-[3-Methyl-4-(trifluoromethyl)phenyl]oxazo...)
Show SMILES Cc1nc(Nc2cccc3CC[C@@H](O)Cc23)oc1-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C21H19F3N2O2/c1-12-19(14-5-8-15(9-6-14)21(22,23)24)28-20(25-12)26-18-4-2-3-13-7-10-16(27)11-17(13)18/h2-6,8-9,16,27H,7,10-11H2,1H3,(H,25,26)/t16-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056438
PNG
(CHEMBL3326571)
Show SMILES CC1(C)C[C@@H](NC(=O)NC2=CC=CC3NN=CC23)c2ccc(F)cc2O1 |r,c:11,15,t:9|
Show InChI InChI=1/C19H21FN4O2/c1-19(2)9-16(12-7-6-11(20)8-17(12)26-19)23-18(25)22-14-4-3-5-15-13(14)10-21-24-15/h3-8,10,13,15-16,24H,9H2,1-2H3,(H2,22,23,25)/t13?,15?,16-/s2
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n/an/a 16n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056391
PNG
(CHEMBL3326586)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc34)cccc2cn1 |r|
Show InChI InChI=1/C22H20F3N3O2/c1-13-7-16-14(10-26-13)3-2-4-18(16)27-21(29)28-19-9-22(11-23,12-24)30-20-6-5-15(25)8-17(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/s2
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n/an/a 17n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056439
PNG
(CHEMBL3326568)
Show SMILES C[C@@H]1CN(CC=C1C(=O)Nc1ccc(cc1)C(F)(F)F)c1ncccc1Cl |r,c:5|
Show InChI InChI=1/C19H17ClF3N3O/c1-12-11-26(17-16(20)3-2-9-24-17)10-8-15(12)18(27)25-14-6-4-13(5-7-14)19(21,22)23/h2-9,12H,10-11H2,1H3,(H,25,27)/t12-/s2
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n/an/a 21n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056427
PNG
(CHEMBL3326909)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H20F3N3O2/c1-13-8-16-14(10-26-13)4-2-7-18(16)27-21(29)28-19-9-22(11-23,12-24)30-20-15(19)5-3-6-17(20)25/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/s2
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n/an/a 22n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056429
PNG
(CHEMBL3326914)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc34)c(F)ccc2cn1 |r|
Show InChI InChI=1/C22H19ClF3N3O2/c1-12-6-16-13(9-27-12)2-5-17(26)20(16)29-21(30)28-18-8-22(10-24,11-25)31-19-7-14(23)3-4-15(18)19/h2-7,9,18H,8,10-11H2,1H3,(H2,28,29,30)/t18-/s2
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n/an/a 22n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056390
PNG
(CHEMBL3326585)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(OC(F)(F)F)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C23H22F3N3O3/c1-13-9-17-14(12-27-13)5-4-6-18(17)28-21(30)29-19-11-22(2,3)32-20-10-15(7-8-16(19)20)31-23(24,25)26/h4-10,12,19H,11H2,1-3H3,(H2,28,29,30)/t19-/s2
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n/an/a 32n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056388
PNG
(CHEMBL3326583)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c(F)cc(F)cc34)cccc2cn1 |r|
Show InChI InChI=1/C22H21F2N3O2/c1-12-7-15-13(11-25-12)5-4-6-18(15)26-21(28)27-19-10-22(2,3)29-20-16(19)8-14(23)9-17(20)24/h4-9,11,19H,10H2,1-3H3,(H2,26,27,28)/t19-/s2
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n/an/a 32n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056356
PNG
(CHEMBL3326579)
Show SMILES CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cccc(F)c2O1 |r|
Show InChI InChI=1/C24H26FN3O2/c1-4-24(5-2)13-21(17-9-7-10-19(25)22(17)30-24)28-23(29)27-20-11-6-8-16-14-26-15(3)12-18(16)20/h6-12,14,21H,4-5,13H2,1-3H3,(H2,27,28,29)/t21-/s2
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n/an/a 34n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056428
PNG
(CHEMBL3326915)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc34)cc(cc2cn1)C(F)(F)F |r|
Show InChI InChI=1/C23H19ClF5N3O2/c1-12-4-17-13(9-30-12)5-14(23(27,28)29)6-18(17)31-21(33)32-19-8-22(10-25,11-26)34-20-7-15(24)2-3-16(19)20/h2-7,9,19H,8,10-11H2,1H3,(H2,31,32,33)/t19-/s2
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n/an/a 36n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056355
PNG
(CHEMBL3326578)
Show SMILES CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cc(F)ccc2O1 |r|
Show InChI InChI=1/C24H26FN3O2/c1-4-24(5-2)13-21(19-12-17(25)9-10-22(19)30-24)28-23(29)27-20-8-6-7-16-14-26-15(3)11-18(16)20/h6-12,14,21H,4-5,13H2,1-3H3,(H2,27,28,29)/t21-/s2
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n/an/a 40n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056431
PNG
(CHEMBL3326912)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc34)cc(F)cc2cn1 |r|
Show InChI InChI=1/C22H19ClF3N3O2/c1-12-4-17-13(9-27-12)5-15(26)7-18(17)28-21(30)29-19-8-22(10-24,11-25)31-20-6-14(23)2-3-16(19)20/h2-7,9,19H,8,10-11H2,1H3,(H2,28,29,30)/t19-/s2
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n/an/a 60n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056433
PNG
(CHEMBL3326910)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc34)c(C)ccc2cn1 |r|
Show InChI InChI=1/C23H22ClF2N3O2/c1-13-3-4-15-10-27-14(2)7-18(15)21(13)29-22(30)28-19-9-23(11-25,12-26)31-20-8-16(24)5-6-17(19)20/h3-8,10,19H,9,11-12H2,1-2H3,(H2,28,29,30)/t19-/s2
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n/an/a 74n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50056354
PNG
(CHEMBL3326577)
Show SMILES CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1 |r|
Show InChI InChI=1/C23H24FN3O2/c1-3-23(4-2)13-20(18-12-16(24)8-9-21(18)29-23)27-22(28)26-19-7-5-6-15-14-25-11-10-17(15)19/h5-12,14,20H,3-4,13H2,1-2H3,(H2,26,27,28)/t20-/s2
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n/an/a<80n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50056351
PNG
(CHEMBL3326569)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1 |r|
Show InChI InChI=1/C21H20FN3O2/c1-21(2)11-18(16-10-14(22)6-7-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/s2
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AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50056352
PNG
(CHEMBL3326570)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(F)cc2O1 |r|
Show InChI InChI=1/C21H20FN3O2/c1-21(2)11-18(16-7-6-14(22)10-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/s2
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n/an/a<80n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50056353
PNG
(CHEMBL3326576)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(OC(F)(F)F)cc2O1 |r|
Show InChI InChI=1/C22H20F3N3O3/c1-21(2)11-18(16-7-6-14(10-19(16)31-21)30-22(23,24)25)28-20(29)27-17-5-3-4-13-12-26-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,27,28,29)/t18-/s2
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n/an/a 80n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056432
PNG
(CHEMBL3326911)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc34)ccc(C)c2cn1 |r|
Show InChI InChI=1/C23H22ClF2N3O2/c1-13-3-6-19(17-7-14(2)27-10-18(13)17)28-22(30)29-20-9-23(11-25,12-26)31-21-8-15(24)4-5-16(20)21/h3-8,10,20H,9,11-12H2,1-2H3,(H2,28,29,30)/t20-/s2
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n/an/a 97n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056357
PNG
(CHEMBL3326580)
Show SMILES CCCC1(CCC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cccc(F)c2O1 |r|
Show InChI InChI=1/C26H30FN3O2/c1-4-12-26(13-5-2)15-23(19-9-7-10-21(27)24(19)32-26)30-25(31)29-22-11-6-8-18-16-28-17(3)14-20(18)22/h6-11,14,16,23H,4-5,12-13,15H2,1-3H3,(H2,29,30,31)/t23-/s2
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n/an/a 150n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056430
PNG
(CHEMBL3326913)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc34)c(Cl)ccc2cn1 |r|
Show InChI InChI=1/C22H19Cl2F2N3O2/c1-12-6-16-13(9-27-12)2-5-17(24)20(16)29-21(30)28-18-8-22(10-25,11-26)31-19-7-14(23)3-4-15(18)19/h2-7,9,18H,8,10-11H2,1H3,(H2,28,29,30)/t18-/s2
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AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50056352
PNG
(CHEMBL3326570)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(F)cc2O1 |r|
Show InChI InChI=1/C21H20FN3O2/c1-21(2)11-18(16-7-6-14(22)10-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/s2
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n/an/a 660n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50056351
PNG
(CHEMBL3326569)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1 |r|
Show InChI InChI=1/C21H20FN3O2/c1-21(2)11-18(16-10-14(22)6-7-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/s2
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n/an/a 1.00E+3n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50056353
PNG
(CHEMBL3326576)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(OC(F)(F)F)cc2O1 |r|
Show InChI InChI=1/C22H20F3N3O3/c1-21(2)11-18(16-7-6-14(10-19(16)31-21)30-22(23,24)25)28-20(29)27-17-5-3-4-13-12-26-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,27,28,29)/t18-/s2
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n/an/a 2.20E+3n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50056354
PNG
(CHEMBL3326577)
Show SMILES CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1 |r|
Show InChI InChI=1/C23H24FN3O2/c1-3-23(4-2)13-20(18-12-16(24)8-9-21(18)29-23)27-22(28)26-19-7-5-6-15-14-25-11-10-17(15)19/h5-12,14,20H,3-4,13H2,1-2H3,(H2,26,27,28)/t20-/s2
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n/an/a 2.80E+3n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50056425
PNG
(CHEMBL3326588)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H20ClF2N3O2/c1-13-7-17-14(10-26-13)3-2-4-18(17)27-21(29)28-19-9-22(11-24,12-25)30-20-8-15(23)5-6-16(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/s2
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n/an/a 4.90E+3n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50056390
PNG
(CHEMBL3326585)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(OC(F)(F)F)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C23H22F3N3O3/c1-13-9-17-14(12-27-13)5-4-6-18(17)28-21(30)29-19-11-22(2,3)32-20-10-15(7-8-16(19)20)31-23(24,25)26/h4-10,12,19H,11H2,1-3H3,(H2,28,29,30)/t19-/s2
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n/an/a 6.00E+3n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50056427
PNG
(CHEMBL3326909)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H20F3N3O2/c1-13-8-16-14(10-26-13)4-2-7-18(16)27-21(29)28-19-9-22(11-23,12-24)30-20-15(19)5-3-6-17(20)25/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/s2
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n/an/a 1.10E+4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50056391
PNG
(CHEMBL3326586)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc34)cccc2cn1 |r|
Show InChI InChI=1/C22H20F3N3O2/c1-13-7-16-14(10-26-13)3-2-4-18(16)27-21(29)28-19-9-22(11-23,12-24)30-20-6-5-15(25)8-17(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/s2
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n/an/a 1.50E+4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50056358
PNG
(CHEMBL3326581)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H22FN3O2/c1-13-9-17-14(12-24-13)5-4-6-18(17)25-21(27)26-19-11-22(2,3)28-20-10-15(23)7-8-16(19)20/h4-10,12,19H,11H2,1-3H3,(H2,25,26,27)/t19-/s2
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n/an/a 1.70E+4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50056389
PNG
(CHEMBL3326584)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c(F)c(ccc34)C(F)(F)F)cccc2cn1 |r|
Show InChI InChI=1/C23H21F4N3O2/c1-12-9-15-13(11-28-12)5-4-6-17(15)29-21(31)30-18-10-22(2,3)32-20-14(18)7-8-16(19(20)24)23(25,26)27/h4-9,11,18H,10H2,1-3H3,(H2,29,30,31)/t18-/s2
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n/an/a 1.80E+4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50056408
PNG
(CHEMBL3326587)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(F)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H20F3N3O2/c1-13-7-17-14(10-26-13)3-2-4-18(17)27-21(29)28-19-9-22(11-23,12-24)30-20-8-15(25)5-6-16(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/s2
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n/an/a 1.90E+4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50056425
PNG
(CHEMBL3326588)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H20ClF2N3O2/c1-13-7-17-14(10-26-13)3-2-4-18(17)27-21(29)28-19-9-22(11-24,12-25)30-20-8-15(23)5-6-16(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/s2
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n/an/a 2.00E+4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50056427
PNG
(CHEMBL3326909)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H20F3N3O2/c1-13-8-16-14(10-26-13)4-2-7-18(16)27-21(29)28-19-9-22(11-23,12-24)30-20-15(19)5-3-6-17(20)25/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using 7-benzyloxyquiniline substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50056355
PNG
(CHEMBL3326578)
Show SMILES CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2cc(F)ccc2O1 |r|
Show InChI InChI=1/C24H26FN3O2/c1-4-24(5-2)13-21(19-12-17(25)9-10-22(19)30-24)28-23(29)27-20-8-6-7-16-14-26-15(3)11-18(16)20/h6-12,14,21H,4-5,13H2,1-3H3,(H2,27,28,29)/t21-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using AMMC substrate and NADPH incubated up to 2 hrs


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
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