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Compile Data Set for Download or QSAR

Found 458 hits of ic50 for UniProtKB: Q96RJ0   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM63039
PNG
(2-[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)p...)
Show SMILES Cc1coc(NC(=O)CSc2nc(cc(c2C#N)C(F)(F)F)-c2ccc(Cl)cc2)n1
Show InChI InChI=1S/C19H12ClF3N4O2S/c1-10-8-29-18(25-10)27-16(28)9-30-17-13(7-24)14(19(21,22)23)6-15(26-17)11-2-4-12(20)5-3-11/h2-6,8H,9H2,1H3,(H,25,27,28)
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n/an/a 39.5n/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/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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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PubChem Bioassay (2013)


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


(Homo sapiens (Human))
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 (Human))
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 (Human))
BDBM48687
PNG
(MLS000552475 | N-[1-(2,5-Dimethyl-1-p-tolyl-1H-pyr...)
Show SMILES Cc1cc(CN=Nc2ccc(cn2)[N+]([O-])=O)c(C)n1-c1ccc(C)cc1
Show InChI InChI=1S/C19H19N5O2/c1-13-4-6-17(7-5-13)23-14(2)10-16(15(23)3)11-21-22-19-9-8-18(12-20-19)24(25)26/h4-10,12H,11H2,1-3H3
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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 (Human))
BDBM96909
PNG
(MLS000700078 | N-(4-acetylphenyl)-5-({2-nitropheno...)
Show SMILES CC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3[N+]([O-])=O)o2)cc1
Show InChI InChI=1S/C20H16N2O6/c1-13(23)14-6-8-15(9-7-14)21-20(24)19-11-10-16(28-19)12-27-18-5-3-2-4-17(18)22(25)26/h2-11H,12H2,1H3,(H,21,24)
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n/an/a 205n/an/an/an/an/an/a



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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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 (Human))
BDBM96926
PNG
(4-[2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-yl...)
Show SMILES COc1ccc(cc1)-c1c(C#Cc2ccsc2)c2cc(ccc2n1C)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C29H22N2O2S/c1-31-27-14-10-23(20-4-6-22(7-5-20)29(30)32)17-26(27)25(13-3-19-15-16-34-18-19)28(31)21-8-11-24(33-2)12-9-21/h4-12,14-18H,1-2H3,(H2,30,32)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
BDBM96903
PNG
(4-[(2-chloranylphenoxy)methyl]-N-[3,5-dimethyl-1-[...)
Show SMILES Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1
Show InChI InChI=1S/C26H19ClF5N3O2/c1-13-25(14(2)35(34-13)11-17-20(28)22(30)24(32)23(31)21(17)29)33-26(36)16-9-7-15(8-10-16)12-37-19-6-4-3-5-18(19)27/h3-10H,11-12H2,1-2H3,(H,33,36)
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
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 (Human))
BDBM96900
PNG
(4-(1-oxopentylamino)-N-[4-(1-pyrrolidinylsulfonyl)...)
Show SMILES CCCCC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C22H27N3O4S/c1-2-3-6-21(26)23-18-9-7-17(8-10-18)22(27)24-19-11-13-20(14-12-19)30(28,29)25-15-4-5-16-25/h7-14H,2-6,15-16H2,1H3,(H,23,26)(H,24,27)
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n/an/a 763n/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/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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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n/an/a 770n/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 (Human))
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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n/an/a 776n/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 (Human))
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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n/an/a 783n/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 (Human))
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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n/an/a 828n/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 (Human))
BDBM96921
PNG
(2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-3-be...)
Show SMILES CCCOC(=O)c1c(oc2ccc(cc12)-c1ccc(OC)nc1)-c1ccc(OC)cc1
Show InChI InChI=1S/C25H23NO5/c1-4-13-30-25(27)23-20-14-17(18-8-12-22(29-3)26-15-18)7-11-21(20)31-24(23)16-5-9-19(28-2)10-6-16/h5-12,14-15H,4,13H2,1-3H3
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n/an/a 873n/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/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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/a 882n/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 (Human))
BDBM96906
PNG
(MLS000553312 | N-Cyclohexyl-2-[1-(3,4-dichloro-phe...)
Show SMILES Cc1cc(C=NNC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H26Cl2N4O2/c1-14-10-16(15(2)28(14)18-8-9-19(23)20(24)11-18)13-25-27-22(30)12-21(29)26-17-6-4-3-5-7-17/h8-11,13,17H,3-7,12H2,1-2H3,(H,26,29)(H,27,30)
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n/an/a 915n/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/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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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n/an/a 925n/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 (Human))
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

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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 (Human))
BDBM66994
PNG
(4-[(2,6-dibromo-4-methyl-phenoxy)methyl]-N'-[(Z)-p...)
Show SMILES Cc1cc(Br)c(OCc2ccc(cc2)C(=O)NN=Cc2ccc[nH]2)c(Br)c1
Show InChI InChI=1S/C20H17Br2N3O2/c1-13-9-17(21)19(18(22)10-13)27-12-14-4-6-15(7-5-14)20(26)25-24-11-16-3-2-8-23-16/h2-11,23H,12H2,1H3,(H,25,26)/b24-11+
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n/an/a 973n/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/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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

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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 (Human))
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 (Human))
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 (Human))
BDBM96899
PNG
(3'-methyl-2'-spiro[1,3-dithiolane-2,4'-6,7-dihydro...)
Show SMILES COC(=O)c1oc2CCCC3(SCCS3)c2c1C
Show InChI InChI=1S/C13H16O3S2/c1-8-10-9(16-11(8)12(14)15-2)4-3-5-13(10)17-6-7-18-13/h3-7H2,1-2H3
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n/an/a 1.09E+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/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM96910
PNG
(2-{3-[(4-Pyrrol-1-yl-benzoyl)-hydrazonomethyl]-phe...)
Show SMILES NC(=O)COc1cccc(\C=N\NC(=O)c2ccc(cc2)-n2cccc2)c1
Show InChI InChI=1S/C20H18N4O3/c21-19(25)14-27-18-5-3-4-15(12-18)13-22-23-20(26)16-6-8-17(9-7-16)24-10-1-2-11-24/h1-13H,14H2,(H2,21,25)(H,23,26)/b22-13+
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n/an/a>1.11E+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/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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 (Human))
BDBM96914
PNG
(1-[(E)-[1-(4-chlorophenyl)-2,5-dimethyl-3-pyrrolyl...)
Show SMILES CCNC(=S)NN=Cc1cc(C)n(c1C)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H19ClN4S/c1-4-18-16(22)20-19-10-13-9-11(2)21(12(13)3)15-7-5-14(17)6-8-15/h5-10H,4H2,1-3H3,(H2,18,20,22)
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n/an/a 1.13E+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/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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

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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 (Human))
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

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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 (Human))
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

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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 (Human))
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

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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 (Human))
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

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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 (Human))
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

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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 (Human))
BDBM96925
PNG
(2-[(4-methylbenzyl)thio]-N-[5-morpholinosulfonyl-2...)
Show SMILES Cc1ccc(CSCC(=O)Nc2cc(ccc2OCC(F)(F)F)S(=O)(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C22H25F3N2O5S2/c1-16-2-4-17(5-3-16)13-33-14-21(28)26-19-12-18(6-7-20(19)32-15-22(23,24)25)34(29,30)27-8-10-31-11-9-27/h2-7,12H,8-11,13-15H2,1H3,(H,26,28)
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PC cid
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n/an/a 1.25E+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/Q2BR8QSB
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
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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PC cid
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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
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