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)	Ligand	Target/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	pH	Temp °C
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50091035 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	2.51E+5	n/a	n/a	n/a	n/a	n/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
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50091035 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	2.25E+5	n/a	n/a	n/a	n/a	n/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
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50091035 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	9.40E+4	n/a	n/a	n/a	n/a	n/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
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50091035 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	8.80E+4	n/a	n/a	n/a	n/a	n/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 K	pH	Temp °C
BDBM11	BDBM50091035	CHEBI KEGG MMDB PC cid PC sid PDB	CHEBI KEGG PC cid PC sid		-1.41	-0.0712	-1.36	1.04	6.90	24.9
NIST					J Am Chem Soc 117: 8830-40 (1995)
BDBM11	BDBM50091035	CHEBI KEGG MMDB PC cid PC sid PDB	CHEBI KEGG PC cid PC sid		-0.860	2.34	-3.20	0.630	5	24.9
NIST					J Am Chem Soc 117: 8830-40 (1995)