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8 similar compounds to monomer 10758

Compile data set for download or QSAR
Wt: 122.1
BDBM36023
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Wt: 136.2
BDBM36030
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Wt: 135.2
BDBM50159267
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Wt: 149.2
BDBM50262888
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Wt: 135.2
BDBM50262840
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Wt: 135.2
BDBM50262841
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Wt: 135.2
BDBM50262758
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Wt: 149.2
BDBM50262759
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 36023,36030,50159267,50262888,50262840,50262841,50262758,50262759   
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
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50159267
PNG
(2-(4-methylphenyl)ethylamine | 2-p-Tolyl-ethylamin...)
Show SMILES Cc1ccc(CCN)cc1
Show InChI InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
PDB
MMDB

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PubMed
n/an/a 5.30E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM50262888
PNG
(2-Methyl-2-phenylpropylamine | CHEMBL505110)
Show SMILES CC(C)(CN)c1ccccc1
Show InChI InChI=1S/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
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PubMed
n/an/an/an/a 7.88E+3n/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal...


Bioorg Med Chem 16: 7415-23 (2008)


Article DOI: 10.1016/j.bmc.2008.06.009
BindingDB Entry DOI: 10.7270/Q2DR2V92
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM50262841
PNG
((R)-(+)-2-phenylpropylamine | CHEMBL508991)
Show SMILES C[C@@H](CN)c1ccccc1
Show InChI InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1
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PubMed
n/an/an/an/a 361n/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal...


Bioorg Med Chem 16: 7415-23 (2008)


Article DOI: 10.1016/j.bmc.2008.06.009
BindingDB Entry DOI: 10.7270/Q2DR2V92
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM50262840
PNG
((S)-(-)-2-phenylpropylamine | CHEMBL448232)
Show SMILES C[C@H](CN)c1ccccc1
Show InChI InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1
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PubMed
n/an/an/an/a 129n/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal...


Bioorg Med Chem 16: 7415-23 (2008)


Article DOI: 10.1016/j.bmc.2008.06.009
BindingDB Entry DOI: 10.7270/Q2DR2V92
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50159267
PNG
(2-(4-methylphenyl)ethylamine | 2-p-Tolyl-ethylamin...)
Show SMILES Cc1ccc(CCN)cc1
Show InChI InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
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PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cytochrome P450 1A2


J Med Chem 48: 3808-15 (2005)


Article DOI: 10.1021/jm0489713
BindingDB Entry DOI: 10.7270/Q2R2125K
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM50159267
PNG
(2-(4-methylphenyl)ethylamine | 2-p-Tolyl-ethylamin...)
Show SMILES Cc1ccc(CCN)cc1
Show InChI InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
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PubMed
n/an/an/an/a 4.38E+3n/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal...


Bioorg Med Chem 16: 7415-23 (2008)


Article DOI: 10.1016/j.bmc.2008.06.009
BindingDB Entry DOI: 10.7270/Q2DR2V92
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM50262758
PNG
(2-(3-methylphenyl)ethylamine | CHEMBL448576)
Show SMILES Cc1cccc(CCN)c1
Show InChI InChI=1S/C9H13N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5-6,10H2,1H3
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Article
PubMed
n/an/an/an/a 638n/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal...


Bioorg Med Chem 16: 7415-23 (2008)


Article DOI: 10.1016/j.bmc.2008.06.009
BindingDB Entry DOI: 10.7270/Q2DR2V92
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159267
PNG
(2-(4-methylphenyl)ethylamine | 2-p-Tolyl-ethylamin...)
Show SMILES Cc1ccc(CCN)cc1
Show InChI InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
PDB
MMDB

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PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM50262759
PNG
(2-(4-ethylphenyl)ethylamine | CHEMBL453206)
Show SMILES CCc1ccc(CCN)cc1
Show InChI InChI=1S/C10H15N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7-8,11H2,1H3
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PubMed
n/an/an/an/a 9.10E+3n/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal...


Bioorg Med Chem 16: 7415-23 (2008)


Article DOI: 10.1016/j.bmc.2008.06.009
BindingDB Entry DOI: 10.7270/Q2DR2V92
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 13 hits for monomerid = 36023,36030,50159267,50262888,50262840,50262841,50262758,50262759
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM4
JPEG
BDBM36023
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-1.531.65-3.181.126.9024.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM4
JPEG
BDBM36023
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-1.441.72-3.151.04524.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM4
JPEG
BDBM36030
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-2.431.50-3.941.786.9024.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM4
JPEG
BDBM36030
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-2.251.07-3.321.65524.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM11
JPEG
BDBM36030
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
PC cid
PC sid
-2.65-1.02-1.631.956.9024.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM11
JPEG
BDBM36030
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
PC cid
PC sid
-2.56-0.833-1.731.87524.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM11
JPEG
BDBM36023
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-1.89-0.356-1.531.386.9024.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM11
JPEG
BDBM36023
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-1.77-0.142-1.651.30524.9



NIST





J Am Chem Soc 117: 8830-40 (1995)

BDBM11
JPEG
BDBM36023
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-1.89-0.356-1.531.386.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 12361-71 (2002)

BDBM11
JPEG
BDBM36023
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-1.98-0.385-1.601.456.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 12361-71 (2002)

BDBM11
JPEG
BDBM36023
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-1.89-0.356-1.541.386.9025



NIH





Biophys J 71: 2144-54 (1996)

BDBM11
JPEG
BDBM36023
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-1.990.125-2.111.416.9035



NIH





Biophys J 71: 2144-54 (1996)

BDBM11
JPEG
BDBM36023
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-2.060.669-2.711.416.9045



NIH





Biophys J 71: 2144-54 (1996)