Found 40 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Trace amine-associated receptor 1
(Homo sapiens (Human)) | BDBM63039
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 39.5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM48687
(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 |w:5.4| 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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 191 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96909
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 205 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96926
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 233 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96903
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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| Purchase
PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 277 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96900
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
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| Purchase
PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 763 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96921
(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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 873 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96906
(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 |w:5.5| 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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
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| Purchase
PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 915 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM66994
(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 |w:17.17| 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+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 973 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96899
(3'-methyl-2'-spiro[1,3-dithiolane-2,4'-6,7-dihydro...)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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 1.09E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96910
(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+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | >1.11E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96914
(1-[(E)-[1-(4-chlorophenyl)-2,5-dimethyl-3-pyrrolyl...)Show SMILES CCNC(=S)NN=Cc1cc(C)n(c1C)-c1ccc(Cl)cc1 |w:6.5| 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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 1.13E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96925
(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) | PDB
Reactome pathway
KEGG
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AffyNet
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PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 1.25E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96930
(2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetr...)Show SMILES COC(=O)Cc1nnn2CCO[C@H]([C@@H](C)c12)c1ccccc1Br Show InChI InChI=1S/C16H18BrN3O3/c1-10-15-13(9-14(21)22-2)18-19-20(15)7-8-23-16(10)11-5-3-4-6-12(11)17/h3-6,10,16H,7-9H2,1-2H3/t10-,16+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 1.28E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96905
(2-(3-methylphenyl)-2-[3-(trifluoromethyl)-2-quinox...)Show InChI InChI=1S/C18H12F3N3/c1-11-5-4-6-12(9-11)13(10-22)16-17(18(19,20)21)24-15-8-3-2-7-14(15)23-16/h2-9,13H,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 1.58E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96929
((2S,6S)-6-(4-bromophenyl)-2-(4-chlorophenyl)-1-(4-...)Show SMILES Cc1ccc(cc1)S(=O)(=O)N1[C@@H](CC=C([C@@H]1c1ccc(Br)cc1)C(O)=O)c1ccc(Cl)cc1 |c:14| Show InChI InChI=1S/C25H21BrClNO4S/c1-16-2-12-21(13-3-16)33(31,32)28-23(17-6-10-20(27)11-7-17)15-14-22(25(29)30)24(28)18-4-8-19(26)9-5-18/h2-14,23-24H,15H2,1H3,(H,29,30)/t23-,24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 1.62E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96927
(6-fluoranyl-4-(4-nitrophenyl)-3-phenyl-isoquinolin...)Show SMILES [O-][N+](=O)c1ccc(cc1)-c1c(ncc2ccc(F)cc12)-c1ccccc1 Show InChI InChI=1S/C21H13FN2O2/c22-17-9-6-16-13-23-21(15-4-2-1-3-5-15)20(19(16)12-17)14-7-10-18(11-8-14)24(25)26/h1-13H | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 1.83E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96907
(MLS000332556 | N'-[1-(1H-Indol-3-yl)-meth-(E)-...)Show InChI InChI=1S/C11H11N3S2/c1-16-11(15)14-13-7-8-6-12-10-5-3-2-4-9(8)10/h2-7,12H,1H3,(H,14,15)/b13-7+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96920
(4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide ...)Show SMILES Cc1ccccc1N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)C(=O)c1snc(C(N)=O)c1N Show InChI InChI=1S/C26H29N5O4S/c1-15-7-5-6-10-19(15)31(26(35)23-20(27)21(24(28)33)30-36-23)22(16-11-13-18(32)14-12-16)25(34)29-17-8-3-2-4-9-17/h5-7,10-14,17,22,32H,2-4,8-9,27H2,1H3,(H2,28,33)(H,29,34) | PDB
Reactome pathway
KEGG
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PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 3.16E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96912
(7-(4-fluorophenyl)-4-(4-methyl-1-piperazinyl)-5-ph...)Show SMILES CN1CCN(CC1)c1ncnc2n(cc(-c3ccccc3)c12)-c1ccc(F)cc1 Show InChI InChI=1S/C23H22FN5/c1-27-11-13-28(14-12-27)22-21-20(17-5-3-2-4-6-17)15-29(23(21)26-16-25-22)19-9-7-18(24)8-10-19/h2-10,15-16H,11-14H2,1H3 | PDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 3.17E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96908
(2,6-bis(fluoranyl)-N-[2-[3-[(2-fluorophenyl)methyl...)Show SMILES Fc1ccccc1CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12 Show InChI InChI=1S/C24H19F3N2OS/c25-18-8-3-1-6-16(18)15-31-22-14-29(21-11-4-2-7-17(21)22)13-12-28-24(30)23-19(26)9-5-10-20(23)27/h1-11,14H,12-13,15H2,(H,28,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
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PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 3.49E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96911
(2-(3-bromobenzyl)oxy-N-[(E)-(5-methyl-2-furyl)meth...)Show SMILES Cc1ccc(\C=N\NC(=O)c2ccccc2OCc2cccc(Br)c2)o1 Show InChI InChI=1S/C20H17BrN2O3/c1-14-9-10-17(26-14)12-22-23-20(24)18-7-2-3-8-19(18)25-13-15-5-4-6-16(21)11-15/h2-12H,13H2,1H3,(H,23,24)/b22-12+ | PDB
Reactome pathway
KEGG
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DrugBank
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PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 3.69E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96902
((E)-2-Cyano-3-[1-(2-fluoro-phenyl)-2,5-dimethyl-1H...)Show SMILES Cc1cc(\C=C(/C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F |(3.08,-3.66,;4.54,-3.19,;5.02,-1.72,;6.56,-1.72,;7.47,-.48,;6.84,.93,;5.31,1.09,;3.78,1.25,;7.74,2.18,;9.28,2.01,;7.12,3.58,;8.02,4.83,;7.4,6.24,;8.17,7.57,;7.14,8.71,;5.73,8.09,;5.89,6.56,;7.04,-3.19,;8.5,-3.66,;5.79,-4.09,;5.79,-5.63,;7.12,-6.4,;7.12,-7.94,;5.79,-8.71,;4.46,-7.94,;4.46,-6.4,;3.12,-5.63,)| Show InChI InChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11+ | PDB
Reactome pathway
KEGG
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UniChem
| PCBioAssay
| n/a | n/a | 3.75E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96901
(MLS000109691 | N-(4-chloranyl-2,5-dimethoxy-phenyl...)Show InChI InChI=1S/C17H14ClNO4/c1-21-14-9-12(15(22-2)8-11(14)18)19-17(20)16-7-10-5-3-4-6-13(10)23-16/h3-9H,1-2H3,(H,19,20) | PDB
Reactome pathway
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UniChem
Similars
| PCBioAssay
| n/a | n/a | 3.98E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96913
(1-(3-benzoyl-6-methoxy-4-quinolinyl)-3-piperidinec...)Show SMILES CCOC(=O)C1CCCN(C1)c1c(cnc2ccc(OC)cc12)C(=O)c1ccccc1 Show InChI InChI=1S/C25H26N2O4/c1-3-31-25(29)18-10-7-13-27(16-18)23-20-14-19(30-2)11-12-22(20)26-15-21(23)24(28)17-8-5-4-6-9-17/h4-6,8-9,11-12,14-15,18H,3,7,10,13,16H2,1-2H3 | PDB
Reactome pathway
KEGG
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PC sid
UniChem
| PCBioAssay
| n/a | n/a | 4.06E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96917
(4-[(2-bromanylphenoxy)methyl]-N-pyridin-3-yl-benza...)Show InChI InChI=1S/C19H15BrN2O2/c20-17-5-1-2-6-18(17)24-13-14-7-9-15(10-8-14)19(23)22-16-4-3-11-21-12-16/h1-12H,13H2,(H,22,23) | PDB
Reactome pathway
KEGG
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UniChem
| PCBioAssay
| n/a | n/a | 4.18E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96919
((2S)-2-[[5-[(2-benzoxy-2-keto-ethyl)carbamoyl]-1H-...)Show SMILES CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 Show InChI InChI=1S/C27H30N4O6/c1-18(2)13-21(27(35)37-16-20-11-7-4-8-12-20)31-26(34)24-23(29-17-30-24)25(33)28-14-22(32)36-15-19-9-5-3-6-10-19/h3-12,17-18,21H,13-16H2,1-2H3,(H,28,33)(H,29,30)(H,31,34)/t21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 4.32E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM57007
(3-(3-methoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)p...)Show SMILES COc1cccc(c1)-c1nn(cc1C(=O)Nc1nccs1)-c1ccccc1 Show InChI InChI=1S/C20H16N4O2S/c1-26-16-9-5-6-14(12-16)18-17(19(25)22-20-21-10-11-27-20)13-24(23-18)15-7-3-2-4-8-15/h2-13H,1H3,(H,21,22,25) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 4.72E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96928
(7-fluoranyl-4-(4-nitrophenyl)-3-phenyl-isoquinolin...)Show SMILES [O-][N+](=O)c1ccc(cc1)-c1c(ncc2cc(F)ccc12)-c1ccccc1 Show InChI InChI=1S/C21H13FN2O2/c22-17-8-11-19-16(12-17)13-23-21(15-4-2-1-3-5-15)20(19)14-6-9-18(10-7-14)24(25)26/h1-13H | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
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GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 4.77E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96897
(1-(3-keto-4-methyl-1,4-benzothiazin-6-yl)-3-(2-pyr...)Show InChI InChI=1S/C15H14N4O2S/c1-19-11-8-10(5-6-12(11)22-9-14(19)20)17-15(21)18-13-4-2-3-7-16-13/h2-8H,9H2,1H3,(H2,16,17,18,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | 5.80E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96923
(5-methoxy-3-methyl-2-benzofurancarboxylic acid [2-...)Show SMILES COc1ccc2oc(C(=O)OCC(=O)NCc3ccccc3OC)c(C)c2c1 Show InChI InChI=1S/C21H21NO6/c1-13-16-10-15(25-2)8-9-18(16)28-20(13)21(24)27-12-19(23)22-11-14-6-4-5-7-17(14)26-3/h4-10H,11-12H2,1-3H3,(H,22,23) | PDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 6.65E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96922
(MLS001138753 | N-[2-(3-fluoroanilino)-2-keto-ethyl...)Show SMILES CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1OCC(=O)Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H21F4N3O4/c1-32(14-22(33)30-19-9-5-7-17(26)13-19)24(35)20-10-2-3-11-21(20)36-15-23(34)31-18-8-4-6-16(12-18)25(27,28)29/h2-13H,14-15H2,1H3,(H,30,33)(H,31,34) | PDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 6.90E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96918
(3-[(3-fluorobenzyl)thio]-N-(2-phenylethyl)propanam...)Show InChI InChI=1S/C18H20FNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,21) | PDB
Reactome pathway
KEGG
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PC sid
UniChem
| PCBioAssay
| n/a | n/a | 7.43E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM75479
(2-[(4-chlorobenzoyl)amino]phenyl 4-chlorobenzoate ...)Show SMILES Clc1ccc(cc1)C(=O)Nc1ccccc1OC(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C20H13Cl2NO3/c21-15-9-5-13(6-10-15)19(24)23-17-3-1-2-4-18(17)26-20(25)14-7-11-16(22)12-8-14/h1-12H,(H,23,24) | PDB
Reactome pathway
KEGG
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DrugBank
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PC sid
UniChem
| PCBioAssay
| n/a | n/a | 7.96E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96915
(MLS000768946 | N-[4-(2-{N'-[1-Pyridin-4-yl-met...)Show SMILES CCCC(=O)Nc1ccc(cc1)-c1csc(N=NCc2ccncc2)n1 |w:16.16| Show InChI InChI=1S/C19H19N5OS/c1-2-3-18(25)22-16-6-4-15(5-7-16)17-13-26-19(23-17)24-21-12-14-8-10-20-11-9-14/h4-11,13H,2-3,12H2,1H3,(H,22,25) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 9.30E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM87547
(3-[1-[cyclopropyl-[1-(4-methoxyphenyl)-1,2,3,4-tet...)Show SMILES COc1ccc(cc1)-n1nnnc1C(C1CC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O Show InChI InChI=1S/C24H27N7O2/c1-33-19-10-8-18(9-11-19)31-23(26-27-28-31)22(16-6-7-16)29-14-12-17(13-15-29)30-21-5-3-2-4-20(21)25-24(30)32/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,25,32) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| PCBioAssay
| n/a | n/a | >9.96E+3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96916
(MLS001000420 | N-(diphenylmethyl)-3-(2-ethoxyethox...)Show InChI InChI=1S/C24H25NO3/c1-2-27-16-17-28-22-15-9-14-21(18-22)24(26)25-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,18,23H,2,16-17H2,1H3,(H,25,26) | PDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 1.05E+4 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96924
(MLS002182684 | N-[2-(4-fluorophenyl)ethyl]-4-(4-mo...)Show InChI InChI=1S/C16H21FN2O3/c17-14-3-1-13(2-4-14)7-8-18-15(20)5-6-16(21)19-9-11-22-12-10-19/h1-4H,5-12H2,(H,18,20) | PDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | 1.48E+4 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96896
(5-(4-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole...)Show InChI InChI=1S/C15H18N2O3/c1-10(2)9-16-15(18)13-8-14(20-17-13)11-4-6-12(19-3)7-5-11/h4-8,10H,9H2,1-3H3,(H,16,18) | PDB
Reactome pathway
KEGG
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UniChem
Similars
| PCBioAssay
| n/a | n/a | >2.99E+4 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM96898
(3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methan...)Show SMILES [H]C12CC([H])(C=C1)C1C2C(=O)N(CCC(=O)NCCc2ccccc2)C1=O |c:5,TLB:9:8:2:6.5,THB:25:7:2:6.5| Show InChI InChI=1S/C20H22N2O3/c23-16(21-10-8-13-4-2-1-3-5-13)9-11-22-19(24)17-14-6-7-15(12-14)18(17)20(22)25/h1-7,14-15,17-18H,8-12H2,(H,21,23) | PDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
| PCBioAssay
| n/a | n/a | >2.99E+4 | n/a | n/a | n/a | n/a | n/a | n/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 | |
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