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PubChem AID 686984

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)
BDBM96743
PNG
(4-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyr...)
Show SMILES CC1CNCc2c1oc1ccccc21
Show InChI InChI=1S/C12H13NO/c1-8-6-13-7-10-9-4-2-3-5-11(9)14-12(8)10/h2-5,8,13H,6-7H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96559
PNG
(2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-...)
Show SMILES C1CN=C(N1)C1CCCc2ccccc12
Show InChI InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96596
PNG
(2-(2-Phenylamino-quinazolin-4-ylamino)-ethanol | 2...)
Show SMILES OCCNc1nc(Nc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C16H16N4O/c21-11-10-17-15-13-8-4-5-9-14(13)19-16(20-15)18-12-6-2-1-3-7-12/h1-9,21H,10-11H2,(H2,17,18,19,20)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96768
PNG
(4-[(2-phenylethylamino)methylidene]-1-cyclohexa-2,...)
Show SMILES Oc1ccc(C=NCCc2ccccc2)cc1
Show InChI InChI=1S/C15H15NO/c17-15-8-6-14(7-9-15)12-16-11-10-13-4-2-1-3-5-13/h1-9,12,17H,10-11H2
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96823
PNG
(7-methyl-N-(2-phenylethyl)-8-(3,4,5-trimethoxyphen...)
Show SMILES COc1cc(cc(OC)c1OC)C1C(C)C(NCCc2ccccc2)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C28H31NO6/c1-17-26(19-12-24(30-2)27(32-4)25(13-19)31-3)20-14-22-23(34-16-33-22)15-21(20)35-28(17)29-11-10-18-8-6-5-7-9-18/h5-9,12-15,17,26,28-29H,10-11,16H2,1-4H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96658
PNG
(3-[4-(2-Hydroxy-ethylamino)-quinazolin-2-ylamino]-...)
Show SMILES OCCNc1nc(Nc2cccc(O)c2)nc2ccccc12
Show InChI InChI=1S/C16H16N4O2/c21-9-8-17-15-13-6-1-2-7-14(13)19-16(20-15)18-11-4-3-5-12(22)10-11/h1-7,10,21-22H,8-9H2,(H2,17,18,19,20)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96655
PNG
((6E)-4-chloranyl-6-[(2-phenylethylamino)methyliden...)
Show SMILES Oc1ccc(Cl)cc1C=NCCc1ccccc1
Show InChI InChI=1S/C15H14ClNO/c16-14-6-7-15(18)13(10-14)11-17-9-8-12-4-2-1-3-5-12/h1-7,10-11,18H,8-9H2
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96810
PNG
((2-anilino-6-methyl-pyrimidin-4-yl)-dimethyl-amine...)
Show SMILES CN(C)c1cc(C)nc(Nc2ccccc2)n1
Show InChI InChI=1S/C13H16N4/c1-10-9-12(17(2)3)16-13(14-10)15-11-7-5-4-6-8-11/h4-9H,1-3H3,(H,14,15,16)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96714
PNG
(3,4-dihydro-2H-carbazol-1-yl(phenethyl)amine;hydro...)
Show SMILES C(Cc1ccccc1)N=C1CCCc2c1[nH]c1ccccc21
Show InChI InChI=1S/C20H20N2/c1-2-7-15(8-3-1)13-14-21-19-12-6-10-17-16-9-4-5-11-18(16)22-20(17)19/h1-5,7-9,11,22H,6,10,12-14H2/b21-19+
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM49173
PNG
((4-aminoquinazolin-2-yl)-phenyl-amine;hydrochlorid...)
Show SMILES Nc1nc(Nc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C14H12N4/c15-13-11-8-4-5-9-12(11)17-14(18-13)16-10-6-2-1-3-7-10/h1-9H,(H3,15,16,17,18)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96726
PNG
(1-(aminomethyl)-2-naphthalenol | 1-(aminomethyl)-2...)
Show SMILES NCc1c(O)ccc2ccccc12
Show InChI InChI=1S/C11H11NO/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-6,13H,7,12H2
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96641
PNG
(MLS000585149 | N-(3,4-dihydro-1H-2-benzopyran-1-yl...)
Show SMILES COc1ccc(\C=N\CC2OCCc3ccccc23)cc1OC
Show InChI InChI=1S/C19H21NO3/c1-21-17-8-7-14(11-18(17)22-2)12-20-13-19-16-6-4-3-5-15(16)9-10-23-19/h3-8,11-12,19H,9-10,13H2,1-2H3/b20-12+
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96601
PNG
(2-[(2-methyl-1H-indol-3-yl)methyl]-1,2,3,4-tetrahy...)
Show SMILES Cc1[nH]c2ccccc2c1CN1CCc2ccccc2C1
Show InChI InChI=1S/C19H20N2/c1-14-18(17-8-4-5-9-19(17)20-14)13-21-11-10-15-6-2-3-7-16(15)12-21/h2-9,20H,10-13H2,1H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM71074
PNG
(5-(2-phenylethylamino)-1H-pyrimidine-2,4-dione | 5...)
Show SMILES O=c1[nH]cc(NCCc2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C12H13N3O2/c16-11-10(8-14-12(17)15-11)13-7-6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,14,15,16,17)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96576
PNG
(2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethylidene]i...)
Show SMILES CC(N1CCc2ccccc2C1)=C1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C20H17NO2/c1-13(21-11-10-14-6-2-3-7-15(14)12-21)18-19(22)16-8-4-5-9-17(16)20(18)23/h2-9H,10-12H2,1H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96564
PNG
(4-[3-(3-phenethyl-2,4-dihydro-[1,3,5]triazino[1,2-...)
Show SMILES C(CN1CCOCC1)CN1CN(CCc2ccccc2)Cn2c1nc1ccccc21
Show InChI InChI=1S/C24H31N5O/c1-2-7-21(8-3-1)11-14-27-19-28(13-6-12-26-15-17-30-18-16-26)24-25-22-9-4-5-10-23(22)29(24)20-27/h1-5,7-10H,6,11-20H2
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96821
PNG
(1,3-dimethyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazi...)
Show SMILES CC1NC(C)c2c(O1)ccc1ccccc21
Show InChI InChI=1S/C14H15NO/c1-9-14-12-6-4-3-5-11(12)7-8-13(14)16-10(2)15-9/h3-10,15H,1-2H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96636
PNG
(4-(5-Phenethyl-2-thioxo-[1,3,5]triazinan-1-yl)-ben...)
Show SMILES CCOC(=O)c1ccc(cc1)N1CN(CCc2ccccc2)CNC1=S
Show InChI InChI=1S/C20H23N3O2S/c1-2-25-19(24)17-8-10-18(11-9-17)23-15-22(14-21-20(23)26)13-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,21,26)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96552
PNG
(2-anilino-6-(1-pyrrolidinyl)-1H-1,3,5-triazin-4-on...)
Show SMILES O=c1nc(nc(Nc2ccccc2)[nH]1)N1CCCC1
Show InChI InChI=1S/C13H15N5O/c19-13-16-11(14-10-6-2-1-3-7-10)15-12(17-13)18-8-4-5-9-18/h1-3,6-7H,4-5,8-9H2,(H2,14,15,16,17,19)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM36895
PNG
(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-te...)
Show SMILES O=C(CCN1CCc2ccccc2CC1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C21H23NO3/c23-19(18-5-6-20-21(15-18)25-14-13-24-20)9-12-22-10-7-16-3-1-2-4-17(16)8-11-22/h1-6,15H,7-14H2
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
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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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96703
PNG
(MLS000770180 | N-[(E)-[2-(1H-imidazol-2-yl)-1-phen...)
Show SMILES C(C(N=Nc1ccccc1)c1ccccc1)c1ncc[nH]1
Show InChI InChI=1S/C17H16N4/c1-3-7-14(8-4-1)16(13-17-18-11-12-19-17)21-20-15-9-5-2-6-10-15/h1-12,16H,13H2,(H,18,19)/b21-20+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96724
PNG
(2-(9-phenanthrenyl)guanidine | 2-(9-phenanthryl)gu...)
Show SMILES NC(N)=Nc1cc2ccccc2c2ccccc12
Show InChI InChI=1S/C15H13N3/c16-15(17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H4,16,17,18)
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n/an/a 933n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96611
PNG
(4-[(2E)-2-benzylidenehydrazinyl]-5-chloro-1H-pyrid...)
Show SMILES Clc1c(cn[nH]c1=O)N=NCc1ccccc1
Show InChI InChI=1S/C11H9ClN4O/c12-10-9(7-14-16-11(10)17)15-13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)/b15-13+
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n/an/a 981n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96614
PNG
(2-(3,4-Dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluor...)
Show SMILES CCOC(=O)C(NC(=O)CC)(N1CCc2ccccc2C1)C(F)(F)F
Show InChI InChI=1S/C17H21F3N2O3/c1-3-14(23)21-16(17(18,19)20,15(24)25-4-2)22-10-9-12-7-5-6-8-13(12)11-22/h5-8H,3-4,9-11H2,1-2H3,(H,21,23)
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n/an/a 1.03E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96707
PNG
(5-[2,5-dimethyl-1-(2-phenylethyl)-3-pyrrolyl]-N-et...)
Show SMILES CCNC1=NN=C(CS1)c1cc(C)n(CCc2ccccc2)c1C
Show InChI InChI=1S/C19H24N4S/c1-4-20-19-22-21-18(13-24-19)17-12-14(2)23(15(17)3)11-10-16-8-6-5-7-9-16/h5-9,12H,4,10-11,13H2,1-3H3,(H,20,22)
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n/an/a 1.06E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96729
PNG
(2-[5-[[anilino(oxo)methyl]amino]-1,3,4-thiadiazol-...)
Show SMILES O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)Nc1ccccc1
Show InChI InChI=1S/C17H15N5O2S/c23-14(18-12-7-3-1-4-8-12)11-15-21-22-17(25-15)20-16(24)19-13-9-5-2-6-10-13/h1-10H,11H2,(H,18,23)(H2,19,20,22,24)
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n/an/a>1.11E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM50001922
PNG
(2-Naphthalen-1-ylmethyl-4,5-dihydro-1H-imidazole; ...)
Show SMILES C(C1=NCCN1)c1cccc2ccccc12
Show InChI InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)
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n/an/a 1.15E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96690
PNG
(4-[[(5-bromanylthiophen-2-yl)sulfonylamino]methyl]...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
Show InChI InChI=1S/C20H26BrN3O5S3/c21-18-9-10-19(30-18)32(28,29)24-13-15-1-5-16(6-2-15)20(25)23-12-11-14-3-7-17(8-4-14)31(22,26)27/h3-4,7-10,15-16,24H,1-2,5-6,11-13H2,(H,23,25)(H2,22,26,27)
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n/an/a 1.16E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96725
PNG
(2-[(E)-(2,6-dichlorobenzylidene)amino]guanidine | ...)
Show SMILES NC(N)=NN=Cc1c(Cl)cccc1Cl
Show InChI InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)
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n/an/a 1.17E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM50136861
PNG
((E)-3-Phenethylcarbamoyl-acrylic acid | CHEMBL1526...)
Show SMILES OC(=O)\C=C\C(=O)NCCc1ccccc1
Show InChI InChI=1S/C12H13NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)(H,15,16)/b7-6+
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n/an/a 1.19E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
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/a 1.19E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96887
PNG
((2S)-1-[(2S)-2-benzamido-3-methyl-1-oxobutyl]-N-[2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C25H30ClN3O3/c1-17(2)22(28-23(30)19-10-4-3-5-11-19)25(32)29-16-8-13-21(29)24(31)27-15-14-18-9-6-7-12-20(18)26/h3-7,9-12,17,21-22H,8,13-16H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96660
PNG
(4-[(1-tert-amyltetrazol-5-yl)-(3,4-dihydro-1H-isoq...)
Show SMILES CCC(C)(C)n1nnnc1C(N1CCc2ccccc2C1)c1ccc(O)cc1
Show InChI InChI=1S/C22H27N5O/c1-4-22(2,3)27-21(23-24-25-27)20(17-9-11-19(28)12-10-17)26-14-13-16-7-5-6-8-18(16)15-26/h5-12,20,28H,4,13-15H2,1-3H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM50001
PNG
(4-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(3,4-dihydro-1...)
Show SMILES COc1cc(ccc1O)C(N1CCc2ccccc2C1)c1nnnn1C1CCCC1
Show InChI InChI=1S/C23H27N5O2/c1-30-21-14-17(10-11-20(21)29)22(23-24-25-26-28(23)19-8-4-5-9-19)27-13-12-16-6-2-3-7-18(16)15-27/h2-3,6-7,10-11,14,19,22,29H,4-5,8-9,12-13,15H2,1H3
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n/an/a 1.33E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96595
PNG
(1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(3-phenyl-...)
Show SMILES O=C(CCN1CCC(C1)c1ccccc1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2
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n/an/a 1.46E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96553
PNG
(3-(3-Phenyl-pyrrolidin-1-yl)-1-thiophen-2-yl-propa...)
Show SMILES O=C(CCN1CCC(C1)c1ccccc1)c1cccs1
Show InChI InChI=1S/C17H19NOS/c19-16(17-7-4-12-20-17)9-11-18-10-8-15(13-18)14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2
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n/an/a 1.49E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96885
PNG
((2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(3,4-d...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C25H28Cl3N3O3/c1-15(2)22(30-23(32)17-9-10-19(27)20(28)14-17)25(34)31-13-5-8-21(31)24(33)29-12-11-16-6-3-4-7-18(16)26/h3-4,6-7,9-10,14-15,21-22H,5,8,11-13H2,1-2H3,(H,29,33)(H,30,32)/t21-,22-/m0/s1
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n/an/a 1.53E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM60577
PNG
(4-[4-(2-Hydroxy-ethylamino)-quinazolin-2-ylamino]-...)
Show SMILES OCCNc1nc(Nc2ccc(O)cc2)nc2ccccc12
Show InChI InChI=1S/C16H16N4O2/c21-10-9-17-15-13-3-1-2-4-14(13)19-16(20-15)18-11-5-7-12(22)8-6-11/h1-8,21-22H,9-10H2,(H2,17,18,19,20)
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n/an/a 1.64E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM49184
PNG
((4-aminoquinazolin-2-yl)-(3-fluorophenyl)amine;hyd...)
Show SMILES Nc1nc(Nc2cccc(F)c2)nc2ccccc12
Show InChI InChI=1S/C14H11FN4/c15-9-4-3-5-10(8-9)17-14-18-12-7-2-1-6-11(12)13(16)19-14/h1-8H,(H3,16,17,18,19)
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n/an/a 1.65E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
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/a 1.66E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96604
PNG
(2-[(E)-(phenylmethylene)amino]guanidine | 2-[(E)-(...)
Show SMILES NC(N)=NN=Cc1ccccc1
Show InChI InChI=1S/C8H10N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-6H,(H4,9,10,12)
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n/an/a 1.67E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM47589
PNG
(1-Ethyl-6-fluoro-4-oxo-7-{N'-[1-phenyl-meth-(E...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N=NCc1ccccc1
Show InChI InChI=1S/C19H16FN3O3/c1-2-23-11-14(19(25)26)18(24)13-8-15(20)16(9-17(13)23)22-21-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,25,26)
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n/an/a 1.68E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96771
PNG
(MLS001177999 | SMR000588096 | cid_16248606 | cyclo...)
Show SMILES C(Cc1ccccc1)NC1CCCCCC1
Show InChI InChI=1S/C15H23N/c1-2-7-11-15(10-6-1)16-13-12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,1-2,6-7,10-13H2
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n/an/a 1.72E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM73071
PNG
(2,3,4,5-tetrahydro-1H-pyrid[4,3-b]indole;hydrochlo...)
Show SMILES C1Cc2[nH]c3ccccc3c2CN1
Show InChI InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,12-13H,5-7H2
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n/an/a 1.77E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
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/a 1.84E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens)
BDBM96598
PNG
(MLS000594426 | N-(2-phenylethyl)-5-(2-thienyl)-7-(...)
Show SMILES FC(F)(F)c1cc(nc2nc(nn12)C(=O)NCCc1ccccc1)-c1cccs1
Show InChI InChI=1S/C19H14F3N5OS/c20-19(21,22)15-11-13(14-7-4-10-29-14)24-18-25-16(26-27(15)18)17(28)23-9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,23,28)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.91E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q280517J
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%