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Compile Data Set for Download or QSAR

Found 992 hits with Last Name = 'schmidt' and Initial = 'g'   
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
Muscarinic acetylcholine receptor


(RAT)
BDBM50226901
PNG
(CHEMBL280600)
Show SMILES CN(C)CCC(=O)N1c2ccccc2NC(=O)c2ccccc12
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6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 1378-82 (1987)


BindingDB Entry DOI: 10.7270/Q25B04QP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50021847
PNG
(5-[2-(4-Methyl-piperazin-1-yl)-acetyl]-5,10-dihydr...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C20H22N4O2/c1-22-10-12-23(13-11-22)14-19(25)24-17-8-4-2-6-15(17)20(26)21-16-7-3-5-9-18(16)24/h2-9H,10-14H2,1H3,(H,21,26)
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23n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 1378-82 (1987)


BindingDB Entry DOI: 10.7270/Q25B04QP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50021850
PNG
(11-(3-Dimethylamino-propionyl)-5,11-dihydro-benzo[...)
Show SMILES CN(C)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C17H18N4O2/c1-20(2)11-9-15(22)21-14-8-4-3-6-12(14)17(23)19-13-7-5-10-18-16(13)21/h3-8,10H,9,11H2,1-2H3,(H,19,23)
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45n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 1378-82 (1987)


BindingDB Entry DOI: 10.7270/Q25B04QP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50226900
PNG
(CHEMBL29330)
Show SMILES CN(C)CCCN1c2ccccc2NC(=O)c2ccccc12
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 1378-82 (1987)


BindingDB Entry DOI: 10.7270/Q25B04QP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 1378-82 (1987)


BindingDB Entry DOI: 10.7270/Q25B04QP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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65n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 1378-82 (1987)


BindingDB Entry DOI: 10.7270/Q25B04QP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50226897
PNG
(CHEMBL29289)
Show SMILES CN(C)CCCN1c2ccccc2C(=O)Nc2cccnc12
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 1378-82 (1987)


BindingDB Entry DOI: 10.7270/Q25B04QP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50226898
PNG
(CHEMBL28973)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3CCc3ccccc23)CC1
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 1378-82 (1987)


BindingDB Entry DOI: 10.7270/Q25B04QP
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50226899
PNG
(CHEMBL31780)
Show SMILES CN(C)CCC(=O)N1c2ccccc2CCc2ccccc12
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240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 1378-82 (1987)


BindingDB Entry DOI: 10.7270/Q25B04QP
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50111902
PNG
(2-(2-ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phen...)
Show SMILES CCCc1nc(C)c2n1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-19-23-15(3)20-22(29)24-21(25-28(19)20)17-14-16(8-9-18(17)32-6-2)33(30,31)27-12-10-26(4)11-13-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,29)
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n/an/a 0.600n/an/an/an/an/an/a



BAYER AG

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 5


Bioorg Med Chem Lett 12: 865-8 (2002)


BindingDB Entry DOI: 10.7270/Q21V5D80
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50111900
PNG
(4-[4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-3,4-dihydro...)
Show SMILES CCCc1nc(C)c2n1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CC[NH+](CC)CC1
Show InChI InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)/p+1
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n/an/a 0.700n/an/an/an/an/an/a



BAYER AG

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 5


Bioorg Med Chem Lett 12: 865-8 (2002)


BindingDB Entry DOI: 10.7270/Q21V5D80
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 0.700n/an/an/an/a5.5n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Blockade of pH 5.5-induced activation of TRPV1


J Med Chem 51: 392-5 (2008)


Article DOI: 10.1021/jm701007g
BindingDB Entry DOI: 10.7270/Q218367F
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50321857
PNG
(8-{4-(4-Fluorophenyl)-5-[4-(trifluoromethyl)phenyl...)
Show SMILES OC1CCc2cccc(Nc3nc(c(o3)-c3ccc(cc3)C(F)(F)F)-c3ccc(F)cc3)c2C1
Show InChI InChI=1S/C26H20F4N2O2/c27-19-11-6-16(7-12-19)23-24(17-4-9-18(10-5-17)26(28,29)30)34-25(32-23)31-22-3-1-2-15-8-13-20(33)14-21(15)22/h1-7,9-12,20,33H,8,13-14H2,(H,31,32)
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n/an/a 1.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular ca...


Bioorg Med Chem 18: 4821-9 (2011)


Article DOI: 10.1016/j.bmc.2010.04.099
BindingDB Entry DOI: 10.7270/Q27H1KJJ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50321856
PNG
(4-{2-[7-Hydroxy-5,6,7,8-tetrahydronaphthalen-1-yla...)
Show SMILES OC1CCc2cccc(Nc3nc(c(o3)-c3ccc(cc3)C(F)(F)F)-c3ccc(cc3)C#N)c2C1
Show InChI InChI=1S/C27H20F3N3O2/c28-27(29,30)20-11-8-19(9-12-20)25-24(18-6-4-16(15-31)5-7-18)33-26(35-25)32-23-3-1-2-17-10-13-21(34)14-22(17)23/h1-9,11-12,21,34H,10,13-14H2,(H,32,33)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular ca...


Bioorg Med Chem 18: 4821-9 (2011)


Article DOI: 10.1016/j.bmc.2010.04.099
BindingDB Entry DOI: 10.7270/Q27H1KJJ
More data for this
Ligand-Target Pair
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))
BDBM50321853
PNG
(8-{4-Ethyl-5-[4-(trifluoromethyl)phenyl]oxazol-2-y...)
Show SMILES CCc1nc(Nc2cccc3CCC(O)Cc23)oc1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N2O2/c1-2-18-20(14-6-9-15(10-7-14)22(23,24)25)29-21(26-18)27-19-5-3-4-13-8-11-16(28)12-17(13)19/h3-7,9-10,16,28H,2,8,11-12H2,1H3,(H,26,27)
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n/an/a 2.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular ca...


Bioorg Med Chem 18: 4821-9 (2011)


Article DOI: 10.1016/j.bmc.2010.04.099
BindingDB Entry DOI: 10.7270/Q27H1KJJ
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50158348
PNG
((2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihy...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O |r|
Show InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human recombinant S1P4 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 4198-211 (2010)


Article DOI: 10.1021/jm100181s
BindingDB Entry DOI: 10.7270/Q2513ZBQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50338002
PNG
((R)-1-(8-tert-butylchroman-4-yl)-3-(1H-indazol-4-y...)
Show SMILES CC(C)(C)c1cccc2[C@@H](CCOc12)NC(=O)Nc1cccc2[nH]ncc12 |r|
Show InChI InChI=1S/C21H24N4O2/c1-21(2,3)15-7-4-6-13-17(10-11-27-19(13)15)24-20(26)23-16-8-5-9-18-14(16)12-22-25-18/h4-9,12,17H,10-11H2,1-3H3,(H,22,25)(H2,23,24,26)/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of calcium influx


Bioorg Med Chem Lett 21: 1338-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.056
BindingDB Entry DOI: 10.7270/Q20K28W6
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50232113
PNG
(1-(1H-indazol-4-yl)-3-(5-(trifluoromethyl)-2,3-dih...)
Show SMILES FC(F)(F)c1ccc2C(CCc2c1)NC(=O)Nc1cccc2[nH]ncc12 |w:8.14|
Show InChI InChI=1S/C18H15F3N4O/c19-18(20,21)11-5-6-12-10(8-11)4-7-15(12)24-17(26)23-14-2-1-3-16-13(14)9-22-25-16/h1-3,5-6,8-9,15H,4,7H2,(H,22,25)(H2,23,24,26)
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux


J Med Chem 51: 392-5 (2008)


Article DOI: 10.1021/jm701007g
BindingDB Entry DOI: 10.7270/Q218367F
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 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Blockade of N-arachidonoyl-dopamine-induced activation of TRPV1


J Med Chem 51: 392-5 (2008)


Article DOI: 10.1021/jm701007g
BindingDB Entry DOI: 10.7270/Q218367F
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50232113
PNG
(1-(1H-indazol-4-yl)-3-(5-(trifluoromethyl)-2,3-dih...)
Show SMILES FC(F)(F)c1ccc2C(CCc2c1)NC(=O)Nc1cccc2[nH]ncc12 |w:8.14|
Show InChI InChI=1S/C18H15F3N4O/c19-18(20,21)11-5-6-12-10(8-11)4-7-15(12)24-17(26)23-14-2-1-3-16-13(14)9-22-25-16/h1-3,5-6,8-9,15H,4,7H2,(H,22,25)(H2,23,24,26)
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of calcium influx


Bioorg Med Chem Lett 21: 1338-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.056
BindingDB Entry DOI: 10.7270/Q20K28W6
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50321850
PNG
(8-{5-[3-Methyl-4-(trifluoromethyl)phenyl]oxazol-2-...)
Show SMILES Cc1nc(Nc2cccc3CCC(O)Cc23)oc1-c1ccc(cc1)C(F)(F)F
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)
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n/an/a 3.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular ca...


Bioorg Med Chem 18: 4821-9 (2011)


Article DOI: 10.1016/j.bmc.2010.04.099
BindingDB Entry DOI: 10.7270/Q27H1KJJ
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))
BDBM20334
PNG
(1-Isoquinolin-5-yl-3-(4-trifluoromethyl-benzyl)-ur...)
Show SMILES FC(F)(F)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
Show InChI InChI=1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of calcium influx


Bioorg Med Chem Lett 21: 1338-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.056
BindingDB Entry DOI: 10.7270/Q20K28W6
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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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))
BDBM50337998
PNG
((R)-1-(1H-indazol-4-yl)-3-(7-(trifluoromethyl)chro...)
Show SMILES FC(F)(F)c1ccc2[C@@H](CCOc2c1)NC(=O)Nc1cccc2[nH]ncc12 |r|
Show InChI InChI=1S/C18H15F3N4O2/c19-18(20,21)10-4-5-11-14(6-7-27-16(11)8-10)24-17(26)23-13-2-1-3-15-12(13)9-22-25-15/h1-5,8-9,14H,6-7H2,(H,22,25)(H2,23,24,26)/t14-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of calcium influx


Bioorg Med Chem Lett 21: 1338-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.056
BindingDB Entry DOI: 10.7270/Q20K28W6
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20334
PNG
(1-Isoquinolin-5-yl-3-(4-trifluoromethyl-benzyl)-ur...)
Show SMILES FC(F)(F)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
Show InChI InChI=1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux


J Med Chem 51: 392-5 (2008)


Article DOI: 10.1021/jm701007g
BindingDB Entry DOI: 10.7270/Q218367F
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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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))
BDBM50232111
PNG
(1-(5-Cyclopropyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-...)
Show SMILES O=C(NC1CCc2cc(ccc12)C1CC1)Nc1cccc2[nH]ncc12 |w:3.2|
Show InChI InChI=1S/C20H20N4O/c25-20(22-17-2-1-3-19-16(17)11-21-24-19)23-18-9-7-14-10-13(12-4-5-12)6-8-15(14)18/h1-3,6,8,10-12,18H,4-5,7,9H2,(H,21,24)(H2,22,23,25)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux


J Med Chem 51: 392-5 (2008)


Article DOI: 10.1021/jm701007g
BindingDB Entry DOI: 10.7270/Q218367F
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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Abbott Laboratories

Curated by ChEMBL


Assay Description
Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux


J Med Chem 51: 392-5 (2008)


Article DOI: 10.1021/jm701007g
BindingDB Entry DOI: 10.7270/Q218367F
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50321852
PNG
((S)-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-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular ca...


Bioorg Med Chem 18: 4821-9 (2011)


Article DOI: 10.1016/j.bmc.2010.04.099
BindingDB Entry DOI: 10.7270/Q27H1KJJ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50232128
PNG
(1-(1H-Indazol-4-yl)-3-(5-fluoro-4-morpholin-1-yl-i...)
Show SMILES Fc1ccc2C(CCc2c1N1CCOCC1)NC(=O)Nc1cccc2[nH]ncc12 |w:5.18|
Show InChI InChI=1S/C21H22FN5O2/c22-16-6-4-13-14(20(16)27-8-10-29-11-9-27)5-7-18(13)25-21(28)24-17-2-1-3-19-15(17)12-23-26-19/h1-4,6,12,18H,5,7-11H2,(H,23,26)(H2,24,25,28)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux


J Med Chem 51: 392-5 (2008)


Article DOI: 10.1021/jm701007g
BindingDB Entry DOI: 10.7270/Q218367F
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50111897
PNG
(2-(2-Ethoxy-phenyl)-3,5-dimethyl-7-propyl-3H-imida...)
Show SMILES CCCc1nc(C)c2n1nc([nH]c2=O)-c1ccccc1OCC
Show InChI InChI=1S/C17H20N4O2/c1-4-8-14-18-11(3)15-17(22)19-16(20-21(14)15)12-9-6-7-10-13(12)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,22)
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n/an/a 5n/an/an/an/an/an/a



BAYER AG

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 5


Bioorg Med Chem Lett 12: 865-8 (2002)


BindingDB Entry DOI: 10.7270/Q21V5D80
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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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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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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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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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))
BDBM50337980
PNG
(1-(8-tert-butylchroman-4-yl)-3-(1H-indazol-4-yl)ur...)
Show SMILES CC(C)(C)c1cccc2C(CCOc12)NC(=O)Nc1cccc2[nH]ncc12
Show InChI InChI=1S/C21H24N4O2/c1-21(2,3)15-7-4-6-13-17(10-11-27-19(13)15)24-20(26)23-16-8-5-9-18-14(16)12-22-25-18/h4-9,12,17H,10-11H2,1-3H3,(H,22,25)(H2,23,24,26)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of calcium influx


Bioorg Med Chem Lett 21: 1338-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.056
BindingDB Entry DOI: 10.7270/Q20K28W6
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50337979
PNG
(1-(1H-indazol-4-yl)-3-(8-(trifluoromethoxy)chroman...)
Show SMILES FC(F)(F)Oc1cccc2C(CCOc12)NC(=O)Nc1cccc2[nH]ncc12
Show InChI InChI=1S/C18H15F3N4O3/c19-18(20,21)28-15-6-1-3-10-13(7-8-27-16(10)15)24-17(26)23-12-4-2-5-14-11(12)9-22-25-14/h1-6,9,13H,7-8H2,(H,22,25)(H2,23,24,26)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of calcium influx


Bioorg Med Chem Lett 21: 1338-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.056
BindingDB Entry DOI: 10.7270/Q20K28W6
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50337978
PNG
(1-(1H-indazol-4-yl)-3-(8-(trifluoromethyl)chroman-...)
Show SMILES FC(F)(F)c1cccc2C(CCOc12)NC(=O)Nc1cccc2[nH]ncc12
Show InChI InChI=1S/C18H15F3N4O2/c19-18(20,21)12-4-1-3-10-14(7-8-27-16(10)12)24-17(26)23-13-5-2-6-15-11(13)9-22-25-15/h1-6,9,14H,7-8H2,(H,22,25)(H2,23,24,26)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of calcium influx


Bioorg Med Chem Lett 21: 1338-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.056
BindingDB Entry DOI: 10.7270/Q20K28W6
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50133817
PNG
(4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic ...)
Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1
Show InChI InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR as...


Bioorg Med Chem 16: 8516-25 (2008)


Article DOI: 10.1016/j.bmc.2008.08.005
BindingDB Entry DOI: 10.7270/Q2FX798X
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50232115
PNG
(1-(4-Cyclopropyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-...)
Show SMILES O=C(NC1CCc2c1cccc2C1CC1)Nc1cccc2[nH]ncc12 |w:3.2|
Show InChI InChI=1S/C20H20N4O/c25-20(22-17-5-2-6-19-16(17)11-21-24-19)23-18-10-9-14-13(12-7-8-12)3-1-4-15(14)18/h1-6,11-12,18H,7-10H2,(H,21,24)(H2,22,23,25)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux


J Med Chem 51: 392-5 (2008)


Article DOI: 10.1021/jm701007g
BindingDB Entry DOI: 10.7270/Q218367F
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50264620
PNG
(CHEMBL518979 | N-(4-tert-Butylphenyl)-1-(3-(triflu...)
Show SMILES CC(C)(C)c1ccc(NC(=O)C2=CCN(CC2)c2ncccc2C(F)(F)F)cc1 |t:11|
Show InChI InChI=1S/C22H24F3N3O/c1-21(2,3)16-6-8-17(9-7-16)27-20(29)15-10-13-28(14-11-15)19-18(22(23,24)25)5-4-12-26-19/h4-10,12H,11,13-14H2,1-3H3,(H,27,29)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR as...


Bioorg Med Chem 16: 8516-25 (2008)


Article DOI: 10.1016/j.bmc.2008.08.005
BindingDB Entry DOI: 10.7270/Q2FX798X
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))
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))
BDBM50232134
PNG
(CHEMBL254867 | N-(5-tert-butyl-2,3-dihydro-1H-inde...)
Show SMILES CC(C)(C)c1ccc2C(CCc2c1)NC(=O)Nc1cccc2[nH]ncc12 |w:8.14|
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)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux


J Med Chem 51: 392-5 (2008)


Article DOI: 10.1021/jm701007g
BindingDB Entry DOI: 10.7270/Q218367F
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50337988
PNG
(1-(8-tert-butyl-1-methyl-1,2,3,4-tetrahydroquinoli...)
Show SMILES CN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2cccc(c12)C(C)(C)C
Show InChI InChI=1S/C22H27N5O/c1-22(2,3)16-8-5-7-14-18(11-12-27(4)20(14)16)25-21(28)24-17-9-6-10-19-15(17)13-23-26-19/h5-10,13,18H,11-12H2,1-4H3,(H,23,26)(H2,24,25,28)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of calcium influx


Bioorg Med Chem Lett 21: 1338-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.056
BindingDB Entry DOI: 10.7270/Q20K28W6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50316769
PNG
((Z,Z)-5-[3-Chloro-4-((2R)-2,3-dihydroxy-propoxy)-b...)
Show SMILES CCC\N=C1/S\C(=C/c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C |r|
Show InChI InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human recombinant S1P1 receptor expressed in HEK cells by scintillation counting


J Med Chem 53: 4198-211 (2010)


Article DOI: 10.1021/jm100181s
BindingDB Entry DOI: 10.7270/Q2513ZBQ
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 6.60n/an/an/an/an/an/a



BAYER AG

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 5


Bioorg Med Chem Lett 12: 865-8 (2002)


BindingDB Entry DOI: 10.7270/Q21V5D80
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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