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BDBM50091035 2-(4-Hydroxy-3-methoxy-phenyl)-ethyl-ammonium(3-methoxytyramine)::3-O-methyldopamine

SMILES: COc1cc(CC[NH3+])ccc1O

InChI Key: InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-O

Data: 4 Kd  2 ITC

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 4 hits for monomerid = 50091035   
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
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50091035
PNG
(2-(4-Hydroxy-3-methoxy-phenyl)-ethyl-ammonium(3-me...)
Show SMILES COc1cc(CC[NH3+])ccc1O
Show InChI InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1
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KEGG
PC cid
PC sid
UniChem
PubMed
n/an/an/a 2.51E+5n/an/an/an/an/a



University of Texas

Curated by ChEMBL


Assay Description
In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.


J Med Chem 43: 3005-19 (2000)


BindingDB Entry DOI: 10.7270/Q24J0FS2
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50091035
PNG
(2-(4-Hydroxy-3-methoxy-phenyl)-ethyl-ammonium(3-me...)
Show SMILES COc1cc(CC[NH3+])ccc1O
Show InChI InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1
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KEGG
PC cid
PC sid
UniChem
PubMed
n/an/an/a 2.25E+5n/an/an/an/an/a



University of Texas

Curated by ChEMBL


Assay Description
In vitro affinity at mutant D2 receptor (S197A) in C6 (glioma) cell membranes.


J Med Chem 43: 3005-19 (2000)


BindingDB Entry DOI: 10.7270/Q24J0FS2
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50091035
PNG
(2-(4-Hydroxy-3-methoxy-phenyl)-ethyl-ammonium(3-me...)
Show SMILES COc1cc(CC[NH3+])ccc1O
Show InChI InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1
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KEGG
PC cid
PC sid
UniChem
PubMed
n/an/an/a 9.40E+4n/an/an/an/an/a



University of Texas

Curated by ChEMBL


Assay Description
In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.


J Med Chem 43: 3005-19 (2000)


BindingDB Entry DOI: 10.7270/Q24J0FS2
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50091035
PNG
(2-(4-Hydroxy-3-methoxy-phenyl)-ethyl-ammonium(3-me...)
Show SMILES COc1cc(CC[NH3+])ccc1O
Show InChI InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1
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KEGG
PC cid
PC sid
UniChem
PubMed
n/an/an/a 8.80E+4n/an/an/an/an/a



University of Texas

Curated by ChEMBL


Assay Description
In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.


J Med Chem 43: 3005-19 (2000)


BindingDB Entry DOI: 10.7270/Q24J0FS2
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 50091035
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM11
JPEG
BDBM50091035
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-1.41-0.0712-1.361.046.9024.9



NIST





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

BDBM11
JPEG
BDBM50091035
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
KEGG
PC cid
PC sid
-0.8602.34-3.200.630524.9



NIST





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