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PubChem AID 686985

Compile Data Set for Download or QSAR

Found 415 hits of Enzyme Inhibition Constant Data   
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
trace amine-associated receptor 1


(Homo sapiens)
BDBM96556
PNG
(1,3-Dimethyl-6-phenethyl-hexahydro-pyrimido[4,5-d]...)
Show SMILES CN1C2NCN(CCc3ccccc3)CC2C(=O)N(C)C1=O
Show InChI InChI=1S/C16H22N4O2/c1-18-14-13(15(21)19(2)16(18)22)10-20(11-17-14)9-8-12-6-4-3-5-7-12/h3-7,13-14,17H,8-11H2,1-2H3
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n/an/an/an/a 4.52E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM29135
PNG
(CHEMBL11608 | cid_5610 | p-Tyramine | tyramine)
Show SMILES NCCc1ccc(O)cc1
Show InChI InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
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n/an/an/an/a 178n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96569
PNG
(6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylphe...)
Show SMILES Cc1ccccc1-n1c(=O)cc([nH]c1=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H19N3O2/c1-14-6-2-5-9-17(14)23-19(24)12-18(21-20(23)25)22-11-10-15-7-3-4-8-16(15)13-22/h2-9,12H,10-11,13H2,1H3,(H,21,25)
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n/an/an/an/a 2.59E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96571
PNG
(2-methyl-6-(2-phenylethylamino)oxane-3,4,5-triol |...)
Show SMILES CC1OC(NCCc2ccccc2)C(O)C(O)C1O
Show InChI InChI=1S/C14H21NO4/c1-9-11(16)12(17)13(18)14(19-9)15-8-7-10-5-3-2-4-6-10/h2-6,9,11-18H,7-8H2,1H3
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n/an/an/an/a 36.6n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM40389
PNG
(2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic...)
Show SMILES OC(=O)C1CCCCC1C(=O)NCCc1ccccc1
Show InChI InChI=1S/C16H21NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18)(H,19,20)
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n/an/an/an/a 1.43E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96580
PNG
(2-(4-ketobenzofuro[3,2-d]pyrimidin-3-yl)-N-pheneth...)
Show SMILES O=C(Cn1cnc2c3ccccc3oc2c1=O)NCCc1ccccc1
Show InChI InChI=1S/C20H17N3O3/c24-17(21-11-10-14-6-2-1-3-7-14)12-23-13-22-18-15-8-4-5-9-16(15)26-19(18)20(23)25/h1-9,13H,10-12H2,(H,21,24)
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n/an/an/an/a>3.32E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96586
PNG
(2-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1...)
Show SMILES OC(=O)C1C2CC(C=C2)C1C(=O)NCCC1=CCCCC1
Show InChI InChI=1S/C17H23NO3/c19-16(18-9-8-11-4-2-1-3-5-11)14-12-6-7-13(10-12)15(14)17(20)21/h4,6-7,12-15H,1-3,5,8-10H2,(H,18,19)(H,20,21)
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n/an/an/an/a 916n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM45432
PNG
(1,3-dimethyl-6-(2-phenylethylamino)pyrimidine-2,4-...)
Show SMILES Cn1c(NCCc2ccccc2)cc(=O)n(C)c1=O
Show InChI InChI=1S/C14H17N3O2/c1-16-12(10-13(18)17(2)14(16)19)15-9-8-11-6-4-3-5-7-11/h3-7,10,15H,8-9H2,1-2H3
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n/an/an/an/a 5.69E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96588
PNG
(4-keto-4-(phenethylamino)butyric acid propargyl es...)
Show SMILES O=C(CCC(=O)OCC#C)NCCc1ccccc1
Show InChI InChI=1S/C15H17NO3/c1-2-12-19-15(18)9-8-14(17)16-11-10-13-6-4-3-5-7-13/h1,3-7H,8-12H2,(H,16,17)
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n/an/an/an/a 3.07E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM59778
PNG
(3,4-Dimethyl-6-phenethylcarbamoyl-cyclohex-3-eneca...)
Show SMILES CC1=C(C)CC(C(C1)C(O)=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C18H23NO3/c1-12-10-15(16(18(21)22)11-13(12)2)17(20)19-9-8-14-6-4-3-5-7-14/h3-7,15-16H,8-11H2,1-2H3,(H,19,20)(H,21,22)
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n/an/an/an/a 1.40E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM53729
PNG
(2-anilino-6-(1-piperidinyl)-1H-1,3,5-triazin-4-one...)
Show SMILES O=c1nc(nc(Nc2ccccc2)[nH]1)N1CCCCC1
Show InChI InChI=1S/C14H17N5O/c20-14-17-12(15-11-7-3-1-4-8-11)16-13(18-14)19-9-5-2-6-10-19/h1,3-4,7-8H,2,5-6,9-10H2,(H2,15,16,17,18,20)
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n/an/an/an/a 3.44E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96098
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid naph...)
Show SMILES O=C(Nc1cccc2ccccc12)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H18N2O/c23-20(22-13-12-15-6-1-2-8-17(15)14-22)21-19-11-5-9-16-7-3-4-10-18(16)19/h1-11H,12-14H2,(H,21,23)
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n/an/an/an/a 266n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96606
PNG
(1-(4-acetylphenyl)-3-phenyl-urea | 1-(4-acetylphen...)
Show SMILES CC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C15H14N2O2/c1-11(18)12-7-9-14(10-8-12)17-15(19)16-13-5-3-2-4-6-13/h2-10H,1H3,(H2,16,17,19)
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n/an/an/an/a 3.14E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96625
PNG
(4-Methoxy-benzoic acid N'-{2-[4-methyl-5-(naph...)
Show SMILES COc1ccc(cc1)C(=O)NNC(=O)CSc1nnc(COc2ccc3ccccc3c2)n1C
Show InChI InChI=1S/C24H23N5O4S/c1-29-21(14-33-20-12-7-16-5-3-4-6-18(16)13-20)25-28-24(29)34-15-22(30)26-27-23(31)17-8-10-19(32-2)11-9-17/h3-13H,14-15H2,1-2H3,(H,26,30)(H,27,31)
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n/an/an/an/a>2.99E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96637
PNG
((3,5-Dimethoxy-benzylidene)-isochroman-1-ylmethyl-...)
Show SMILES COc1cc(OC)cc(\C=N\CC2OCCc3ccccc23)c1
Show InChI InChI=1S/C19H21NO3/c1-21-16-9-14(10-17(11-16)22-2)12-20-13-19-18-6-4-3-5-15(18)7-8-23-19/h3-6,9-12,19H,7-8,13H2,1-2H3/b20-12+
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n/an/an/an/a 100n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96651
PNG
(MLS000701057 | N'-[(4-fluorophenoxy)acetyl]-2-...)
Show SMILES Fc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)cc1
Show InChI InChI=1S/C18H13FN2O5/c19-12-5-7-13(8-6-12)25-10-16(22)20-21-17(23)14-9-11-3-1-2-4-15(11)26-18(14)24/h1-9H,10H2,(H,20,22)(H,21,23)
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n/an/an/an/a 1.04E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM34843
PNG
((1-hydroxy-5-nitro-spiro[benzimidazole-2,1'-cycloh...)
Show SMILES [O-][N+](=O)c1ccc2c(NC3(CCCCC3)[N+]2=O)c1[N-]CCc1ccccc1
Show InChI InChI=1S/C20H22N4O3/c25-23-16-9-10-17(24(26)27)18(21-14-11-15-7-3-1-4-8-15)19(16)22-20(23)12-5-2-6-13-20/h1,3-4,7-10,22H,2,5-6,11-14H2
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n/an/an/an/a 3.09E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96671
PNG
((2-ethoxy-5-nitro-benzyl)-phenethyl-amine;hydrochl...)
Show SMILES CCOc1ccc(cc1CNCCc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C17H20N2O3/c1-2-22-17-9-8-16(19(20)21)12-15(17)13-18-11-10-14-6-4-3-5-7-14/h3-9,12,18H,2,10-11,13H2,1H3
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n/an/an/an/a 337n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96684
PNG
(6-acetyl-2-(2-phenylethyl)benzo[de]isoquinoline-1,...)
Show SMILES CC(=O)c1ccc2C(=O)N(CCc3ccccc3)C(=O)c3cccc1c23
Show InChI InChI=1S/C22H17NO3/c1-14(24)16-10-11-19-20-17(16)8-5-9-18(20)21(25)23(22(19)26)13-12-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3
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n/an/an/an/a 3.41E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96687
PNG
(MLS000708563 | N-methyl-2-phenyl-1-propanamine;hyd...)
Show SMILES CNCC(C)c1ccccc1
Show InChI InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
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n/an/an/an/a 598n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96696
PNG
(1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(3,4-dichl...)
Show SMILES Cc1nnn(-c2nonc2N)c1C(=O)NNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C13H10Cl2N8O3/c1-5-9(23(22-17-5)11-10(16)20-26-21-11)13(25)19-18-12(24)6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H2,16,20)(H,18,24)(H,19,25)
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n/an/an/an/a 5.05E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96728
PNG
(7-Methoxy-3-({phenethyl-[1-(tetrahydro-furan-2-ylm...)
Show SMILES COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1
Show InChI InChI=1S/C26H30N6O3/c1-34-22-10-9-20-14-21(26(33)27-24(20)15-22)16-31(12-11-19-6-3-2-4-7-19)18-25-28-29-30-32(25)17-23-8-5-13-35-23/h2-4,6-7,9-10,14-15,23H,5,8,11-13,16-18H2,1H3,(H,27,33)
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n/an/an/an/a 4.42E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM66643
PNG
(4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methox...)
Show SMILES COc1cc(CN2CCc3ccccc3C2)ccc1O
Show InChI InChI=1S/C17H19NO2/c1-20-17-10-13(6-7-16(17)19)11-18-9-8-14-4-2-3-5-15(14)12-18/h2-7,10,19H,8-9,11-12H2,1H3
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n/an/an/an/a 3.20E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96736
PNG
(1-[6-(7-chloranylquinazolin-4-yl)oxypyridin-3-yl]-...)
Show SMILES Fc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(Cl)ccc34)nc2)cc1
Show InChI InChI=1S/C20H13ClFN5O2/c21-12-1-7-16-17(9-12)24-11-25-19(16)29-18-8-6-15(10-23-18)27-20(28)26-14-4-2-13(22)3-5-14/h1-11H,(H2,26,27,28)
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n/an/an/an/a>2.99E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96739
PNG
(3-[2-(4-chlorophenyl)ethanoylamino]-3-[4-[2-(2-flu...)
Show SMILES NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCc2ccccc2F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C25H24ClFN4O4/c26-19-8-5-16(6-9-19)13-25(33)30-22(15-24(28)32)18-7-10-21(23(14-18)31(34)35)29-12-11-17-3-1-2-4-20(17)27/h1-10,14,22,29H,11-13,15H2,(H2,28,32)(H,30,33)
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n/an/an/an/a 9.91E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96740
PNG
((2R)-2-butyl-1-(2-naphthalen-1-ylethyl)piperazine ...)
Show SMILES CCCC[C@@H]1CNCCN1CCc1cccc2ccccc12
Show InChI InChI=1S/C20H28N2/c1-2-3-10-19-16-21-13-15-22(19)14-12-18-9-6-8-17-7-4-5-11-20(17)18/h4-9,11,19,21H,2-3,10,12-16H2,1H3/t19-/m1/s1
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n/an/an/an/a 4.01E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96745
PNG
(1,2-bis[(Z)-(4-fluorobenzylidene)amino]guanidine;h...)
Show SMILES NC(N=NCc1ccc(F)cc1)=NN=Cc1ccc(F)cc1
Show InChI InChI=1S/C15H13F2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-9H,10H2,(H2,18,21)
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n/an/an/an/a 1.75E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96751
PNG
(1H-indol-3-ylmethyl-methyl-phenethyl-amine;oxalic ...)
Show SMILES CN(CCc1ccccc1)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C18H20N2/c1-20(12-11-15-7-3-2-4-8-15)14-16-13-19-18-10-6-5-9-17(16)18/h2-10,13,19H,11-12,14H2,1H3
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n/an/an/an/a 1.05E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM65923
PNG
(1-(3-Fluoro-phenyl)-3-pyridin-3-yl-urea | 1-(3-flu...)
Show SMILES Fc1cccc(NC(=O)Nc2cccnc2)c1
Show InChI InChI=1S/C12H10FN3O/c13-9-3-1-4-10(7-9)15-12(17)16-11-5-2-6-14-8-11/h1-8H,(H2,15,16,17)
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n/an/an/an/a 675n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96755
PNG
(7-Methyl-3-[(2-m-tolyl-ethylamino)-methyl]-1H-quin...)
Show SMILES Cc1cccc(CCNCc2cc3ccc(C)cc3[nH]c2=O)c1
Show InChI InChI=1S/C20H22N2O/c1-14-4-3-5-16(10-14)8-9-21-13-18-12-17-7-6-15(2)11-19(17)22-20(18)23/h3-7,10-12,21H,8-9,13H2,1-2H3,(H,22,23)
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n/an/an/an/a 3.45E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96761
PNG
(6,8-Dimethyl-3-[(2-m-tolyl-ethylamino)-methyl]-1H-...)
Show SMILES Cc1cccc(CCNCc2cc3cc(C)cc(C)c3[nH]c2=O)c1
Show InChI InChI=1S/C21H24N2O/c1-14-5-4-6-17(10-14)7-8-22-13-19-12-18-11-15(2)9-16(3)20(18)23-21(19)24/h4-6,9-12,22H,7-8,13H2,1-3H3,(H,23,24)
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n/an/an/an/a 730n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96770
PNG
(1-[bis(4-fluorophenyl)methoxy]-3-[3-(trifluorometh...)
Show SMILES OC(COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCCC(C1)C(F)(F)F
Show InChI InChI=1S/C22H24F5NO2/c23-18-7-3-15(4-8-18)21(16-5-9-19(24)10-6-16)30-14-20(29)13-28-11-1-2-17(12-28)22(25,26)27/h3-10,17,20-21,29H,1-2,11-14H2
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n/an/an/an/a 2.52E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM60917
PNG
(9-chloranyl-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro...)
Show SMILES Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12
Show InChI InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2
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n/an/an/an/a 2.70E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96781
PNG
(MLS001106103 | N-[2-(2-fluorophenyl)ethyl]-2-[3-ke...)
Show SMILES Fc1ccccc1CCNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
Show InChI InChI=1S/C23H28FN3O2/c24-20-11-5-4-10-19(20)12-13-25-22(28)17-21-23(29)26-14-16-27(21)15-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,21H,6,9,12-17H2,(H,25,28)(H,26,29)
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n/an/an/an/a 1.71E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96789
PNG
(MLS001082849 | N-[2-(2-chlorophenyl)ethyl]-2-[3-ke...)
Show SMILES Clc1ccccc1CCNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
Show InChI InChI=1S/C23H28ClN3O2/c24-20-11-5-4-10-19(20)12-13-25-22(28)17-21-23(29)26-14-16-27(21)15-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,21H,6,9,12-17H2,(H,25,28)(H,26,29)
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n/an/an/an/a 1.51E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96796
PNG
(MLS001238424 | N-[2-[2-(2-methoxyphenyl)ethylsulfa...)
Show SMILES COc1ccccc1CCNS(=O)(=O)CCNC(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H22N2O6S/c1-25-16-5-3-2-4-14(16)8-9-21-28(23,24)11-10-20-19(22)15-6-7-17-18(12-15)27-13-26-17/h2-7,12,21H,8-11,13H2,1H3,(H,20,22)
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n/an/an/an/a 4.48E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96800
PNG
(1-pyrrolidinecarbodithioic acid [2-oxo-2-(2-phenyl...)
Show SMILES O=C(CSC(=S)N1CCCC1)NCCc1ccccc1
Show InChI InChI=1S/C15H20N2OS2/c18-14(12-20-15(19)17-10-4-5-11-17)16-9-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,16,18)
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n/an/an/an/a 1.96E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM76862
PNG
(ANTAZOLINE HYDROCHLORIDE | Antazoline | MLS0000285...)
Show SMILES C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1
Show InChI InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
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n/an/an/an/a>9.97E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96804
PNG
(2-(2-fluorophenyl)acetic acid [2-keto-2-(phenethyl...)
Show SMILES Fc1ccccc1CC(=O)OCC(=O)NCCc1ccccc1
Show InChI InChI=1S/C18H18FNO3/c19-16-9-5-4-8-15(16)12-18(22)23-13-17(21)20-11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,21)
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n/an/an/an/a>9.96E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96813
PNG
(2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanyli...)
Show SMILES CC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc(O)cc1=O
Show InChI InChI=1S/C19H23N3O3S/c1-13(2)10-22-17(24)9-16(23)20-19(22)26-12-18(25)21-8-7-14-5-3-4-6-15(14)11-21/h3-6,9,13,23H,7-8,10-12H2,1-2H3
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n/an/an/an/a 4.11E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96814
PNG
(2-[(2-fluorobenzoyl)amino]acetic acid [2-(1H-indol...)
Show SMILES Fc1ccccc1C(=O)NCC(=O)OCC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C19H15FN2O4/c20-15-7-3-1-6-13(15)19(25)22-10-18(24)26-11-17(23)14-9-21-16-8-4-2-5-12(14)16/h1-9,21H,10-11H2,(H,22,25)
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n/an/an/an/a 7.37E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM45418
PNG
(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2...)
Show SMILES Cc1oc(nc1CS(=O)(=O)CC(=O)N1CCc2ccccc2C1)-c1ccc(C)cc1
Show InChI InChI=1S/C23H24N2O4S/c1-16-7-9-19(10-8-16)23-24-21(17(2)29-23)14-30(27,28)15-22(26)25-12-11-18-5-3-4-6-20(18)13-25/h3-10H,11-15H2,1-2H3
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n/an/an/an/a 2.23E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96820
PNG
(MLS002587495 | N-[4-(4-ethyl-1-piperazinyl)phenyl]...)
Show SMILES CCN1CCN(CC1)c1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3c2C)-c2ccccc2)cc1
Show InChI InChI=1S/C30H36N6O/c1-5-34-17-19-35(20-18-34)26-13-11-25(12-14-26)32-28(37)16-15-27-21(2)31-30-29(24-9-7-6-8-10-24)22(3)33-36(30)23(27)4/h6-14H,5,15-20H2,1-4H3,(H,32,37)
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n/an/an/an/a 1.25E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM48129
PNG
(4-[2,5-dimethyl-1-(2-phenylethyl)-3-pyrrolyl]-2-th...)
Show SMILES Cc1cc(-c2csc(N)n2)c(C)n1CCc1ccccc1
Show InChI InChI=1S/C17H19N3S/c1-12-10-15(16-11-21-17(18)19-16)13(2)20(12)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19)
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n/an/an/an/a 449n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96831
PNG
(4-(1-aminoethyl)-N-(6-methoxy-2-pyridinyl)-2-thiaz...)
Show SMILES COc1cccc(Nc2nc(cs2)C(C)N)n1
Show InChI InChI=1S/C11H14N4OS/c1-7(12)8-6-17-11(13-8)15-9-4-3-5-10(14-9)16-2/h3-7H,12H2,1-2H3,(H,13,14,15)
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n/an/an/an/a 1.18E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96832
PNG
(MLS001029373 | N-[2-(2-chlorophenyl)ethyl]-3-(8-ke...)
Show SMILES Clc1ccccc1CCNC(=O)CCn1c(=S)[nH]c2cc3OCOc3cc2c1=O
Show InChI InChI=1S/C20H18ClN3O4S/c21-14-4-2-1-3-12(14)5-7-22-18(25)6-8-24-19(26)13-9-16-17(28-11-27-16)10-15(13)23-20(24)29/h1-4,9-10H,5-8,11H2,(H,22,25)(H,23,29)
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n/an/an/an/a 7.04E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96833
PNG
(4-[[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazo...)
Show SMILES NC(Cc1ccc(F)cc1)c1csc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C17H17FN4O2S2/c18-12-3-1-11(2-4-12)9-15(19)16-10-25-17(22-16)21-13-5-7-14(8-6-13)26(20,23)24/h1-8,10,15H,9,19H2,(H,21,22)(H2,20,23,24)
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n/an/an/an/a 5.18E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96835
PNG
(4-(1-amino-2-phenylmethoxyethyl)-N-(6-methoxy-2-py...)
Show SMILES COc1cccc(Nc2nc(cs2)C(N)COCc2ccccc2)n1
Show InChI InChI=1S/C18H20N4O2S/c1-23-17-9-5-8-16(21-17)22-18-20-15(12-25-18)14(19)11-24-10-13-6-3-2-4-7-13/h2-9,12,14H,10-11,19H2,1H3,(H,20,21,22)
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n/an/an/an/a 2.55E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96836
PNG
(4-[[4-(1-amino-2-phenyl-ethyl)thiazol-2-yl]amino]-...)
Show SMILES NC(Cc1ccccc1)c1csc(Nc2ccc(cc2)C(=O)NCCO)n1
Show InChI InChI=1S/C20H22N4O2S/c21-17(12-14-4-2-1-3-5-14)18-13-27-20(24-18)23-16-8-6-15(7-9-16)19(26)22-10-11-25/h1-9,13,17,25H,10-12,21H2,(H,22,26)(H,23,24)
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n/an/an/an/a 4.32E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96839
PNG
(MLS003270053 | N-[2-(4-hydroxyphenyl)ethyl]-4-phen...)
Show SMILES Oc1ccc(CCNC(=O)c2[nH]c(nc2-c2ccccc2)C(F)(F)F)cc1
Show InChI InChI=1S/C19H16F3N3O2/c20-19(21,22)18-24-15(13-4-2-1-3-5-13)16(25-18)17(27)23-11-10-12-6-8-14(26)9-7-12/h1-9,26H,10-11H2,(H,23,27)(H,24,25)
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n/an/an/an/a 485n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%