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BDBM10758 14C-phenylethylamine::2-phenylethan-1-amine::CHEMBL610::phenylethylamine

SMILES: NCCc1ccccc1

InChI Key: InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N

Data: 11 KI  3 IC50  5 EC50

PDB links: 7 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 10758   
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
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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2.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 13: 454-73 (1977)


BindingDB Entry DOI: 10.7270/Q2TT4PFZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by PDSP Ki Database




Eur J Pharmacol 482: 335-7 (2003)


Article DOI: 10.1016/j.chembiol.2015.10.013
BindingDB Entry DOI: 10.7270/Q237779J
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from rat 5HT2A expressed in mouse NIH/3T3 cell membranes after 30 mins by scintillation counting method


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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1.10E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin


J Med Chem 45: 2469-83 (2002)


Article DOI: 10.1021/jm0200299
BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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1.68E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells


J Med Chem 51: 6808-28 (2008)


Article DOI: 10.1021/jm800771x
BindingDB Entry DOI: 10.7270/Q2KD1ZTR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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1.68E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity of the compound was performed using [3H]-ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxyt...


J Med Chem 45: 1656-64 (2002)


Article DOI: 10.1021/jm010354g
BindingDB Entry DOI: 10.7270/Q23T9GJ6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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1.68E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]-ketanserin


Bioorg Med Chem Lett 11: 563-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00010-5
BindingDB Entry DOI: 10.7270/Q29S1Q80
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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2.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 13: 454-73 (1977)


BindingDB Entry DOI: 10.7270/Q2TT4PFZ
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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2.20E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of bovine PNMT by radiochemical assay


Bioorg Med Chem 16: 542-59 (2008)


Article DOI: 10.1016/j.bmc.2007.08.066
BindingDB Entry DOI: 10.7270/Q24B312R
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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4.67E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Norepinephrine N-methyltransferase of bovine adrenal glands


J Med Chem 25: 1198-204 (1983)


Article DOI: 10.1021/jm00352a020
BindingDB Entry DOI: 10.7270/Q22V2F57
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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8.54E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine phenylethanolamine N-methyl-transferase


J Med Chem 32: 478-86 (1989)


Article DOI: 10.1021/jm00122a032
BindingDB Entry DOI: 10.7270/Q2P55P32
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1 (TAAR1)


(Rattus norvegicus (Rat))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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n/an/an/an/a 240n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Agonist activity at rat N-terminal FLAG-tagged TAAR1 expressed in HEK293 cells assessed as [3H]cAMP accumulation measured after 1 hr


J Med Chem 60: 2605-2628 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00085
More data for this
Ligand-Target Pair
Lysyl oxidase homolog 2


(Homo sapiens (Human))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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n/an/a 6.01E+4n/an/an/an/an/an/a



PharmAkea Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated...


ACS Med Chem Lett 8: 423-427 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00014
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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n/an/a 3.00E+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))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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n/an/an/an/a 106n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Activation of human TAAR1 expressed in Syrian hamster AV12-664 cells co-expressing GalphaS protein assessed as accumulation of cAMP after 30 mins usi...


Bioorg Med Chem 19: 7044-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.007
BindingDB Entry DOI: 10.7270/Q2765FR0
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1 (TAAR1)


(Rattus norvegicus (Rat))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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n/an/an/an/a 209n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Activation of rat TAAR1 expressed in Syrian hamster AV12-664 cells assessed as accumulation of cAMP after 30 mins using cAMP XS EA/CL as substrate by...


Bioorg Med Chem 19: 7044-8 (2011)


Article DOI: 10.1016/j.bmc.2011.10.007
BindingDB Entry DOI: 10.7270/Q2765FR0
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1 (TAAR1)


(Mus musculus (Mouse))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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n/an/an/an/a 138n/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Agonist activity at mouse TAAR1 expressed in HEK293 cells coexpressing cAMP BRET biosensor assessed as induction of CAMP production after 20 mins by ...


J Med Chem 58: 5096-107 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00526
BindingDB Entry DOI: 10.7270/Q2PC3446
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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n/an/a 4.41E+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))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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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