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BDBM48449 3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE::METHYLDOPA::MLS000028644::SMR000059170::cid_38853

SMILES: C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O

InChI Key: InChIKey=CJCSPKMFHVPWAR-JTQLQIEISA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 48449   
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48449
PNG
(3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE | METHY...)
Show SMILES C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
UniProtKB/SwissProt

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PC sid
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PCBioAssay
n/an/a 5.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


Citation and Details
More data for this
Ligand-Target Pair
DOPA decarboxylase (DDC)


(Homo sapiens (Human))
BDBM48449
PNG
(3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE | METHY...)
Show SMILES C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 1.20E+6n/an/an/an/an/an/a



Shanghai Center for Systems Biomedicine, School of Pharmacy, and State Key Laboratory of Microbial Metabolism & School of Life Sciences and Biotechnology



Assay Description
To the wells of a 384-well polypropylene plate, 1 µL DMSO (control) or test compounds at indicated concentrations were added, followed by the ad...


ACS Chem Biol 9: 897-903 (2014)

More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens)
BDBM48449
PNG
(3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE | METHY...)
Show SMILES C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
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Article
PubMed
n/an/a 1.52E+8n/an/an/an/an/an/a



The University of Michigan

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake (Gly-Sar: 20 uM) in PEPT1-expressing CHO cells


J Pharm Sci 88: 347-50 (1999)

More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM48449
PNG
(3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE | METHY...)
Show SMILES C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
UniProtKB/SwissProt

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KEGG
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Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)

More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM48449
PNG
(3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE | METHY...)
Show SMILES C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
KEGG

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PC sid
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Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)

More data for this
Ligand-Target Pair
Cystathionine gamma-lyase (CSE)


(Homo sapiens (Human))
BDBM48449
PNG
(3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE | METHY...)
Show SMILES C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
PDB
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KEGG
PC cid
PC sid
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Article
PubMed
n/an/a 3.00E+6n/an/an/an/an/an/a



Shanghai Center for Systems Biomedicine, School of Pharmacy, and State Key Laboratory of Microbial Metabolism & School of Life Sciences and Biotechnology



Assay Description
500 nM hCSE in optimal buffer (50 mM Hepes, pH 7.0; final concentration) was incubated with compound for 45 min in the 192-tandem-well plate before a...


ACS Chem Biol 9: 897-903 (2014)

More data for this
Ligand-Target Pair