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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 307.0
BDBM37633
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Wt: 220.0
BDBM217397
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Wt: 235.0
BDBM217398
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Wt: 264.0
BDBM217399
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Wt: 245.0
BDBM217400
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 13 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
fMet-Leu-Phe receptor 1/2


(Homo sapiens (human))
BDBM37633
PNG
((2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propionic ...)
Show SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
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>4.03E+4n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview Assay Support: NIH 1R03MH076381-01 Assay for Formylpeptide Receptor Family Ligands PI: Bruce S. Edwards, Ph....


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2DF6PMF
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens)
BDBM37633
PNG
((2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propionic ...)
Show SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
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>4.37E+4n/an/an/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1R03MH076381-01 Assay for Formylpeptide Receptor Family Ligands PI: Bruce S. Edwards, Ph...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2NZ862K
More data for this
Ligand-Target Pair
Tyrosine 3-hydroxylase


(Rattus norvegicus)
BDBM37633
PNG
((2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propionic ...)
Show SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
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MMDB

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Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat tyrosine hydroxylase


Bioorg Med Chem 18: 7675-99 (2010)


Article DOI: 10.1016/j.bmc.2010.07.034
BindingDB Entry DOI: 10.7270/Q2DF6S69
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens)
BDBM37633
PNG
((2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propionic ...)
Show SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
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n/an/a>6.67E+4n/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1R03MH076381-01 Assay for Formylpeptide Receptor Family Ligands PI: Bruce S. Edwards, Ph...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2J67FB5
More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens (human))
BDBM37633
PNG
((2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propionic ...)
Show SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
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n/an/a>6.67E+4n/an/an/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview Assay Support: NIH 1R03MH076381-01 Assay for Formylpeptide Receptor Family Ligands PI: Bruce S. Edwards, Ph....


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2DF6PMF
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM37633
PNG
((2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propionic ...)
Show SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
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n/an/a>5.00E+7n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Iodotyrosine deiodinase (IYD)


(Haliscomenobacter hydrossis)
BDBM217400
PNG
(4-Cyano-2-iodophenol (2IPCN))
Show SMILES Oc1ccc(cc1I)C#N
Show InChI InChI=1S/C7H4INO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
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UniChem
Article
PubMed
n/an/an/a 1.44E+3n/an/an/an/an/a



Johns Hopkins University



Assay Description
Dissociation constants (Kd) for the ligands of IYD were determined by their ability to quench the fluorescence of the oxidized FMN (FMNox) (λex ...


Biochemistry 56: 1130-1139 (2017)


Article DOI: 10.1021/acs.biochem.6b01308
BindingDB Entry DOI: 10.7270/Q2ZK5FJM
More data for this
Ligand-Target Pair
Iodotyrosine deiodinase (IYD)


(Haliscomenobacter hydrossis)
BDBM217399
PNG
(4-Hydroxy-3-iodobenzoic acid (2IPCOOH))
Show SMILES OC(=O)c1ccc(O)c(I)c1
Show InChI InChI=1S/C7H5IO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
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n/an/an/a 2.41E+4n/an/an/an/an/a



Johns Hopkins University



Assay Description
Dissociation constants (Kd) for the ligands of IYD were determined by their ability to quench the fluorescence of the oxidized FMN (FMNox) (λex ...


Biochemistry 56: 1130-1139 (2017)


Article DOI: 10.1021/acs.biochem.6b01308
BindingDB Entry DOI: 10.7270/Q2ZK5FJM
More data for this
Ligand-Target Pair
Iodotyrosine deiodinase (IYD)


(Haliscomenobacter hydrossis)
BDBM217398
PNG
(4-Amino-2-iodophenol (4A2IP))
Show SMILES Nc1ccc(O)c(I)c1
Show InChI InChI=1S/C6H6INO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
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n/an/an/a 9.60E+4n/an/an/an/an/a



Johns Hopkins University



Assay Description
Dissociation constants (Kd) for the ligands of IYD were determined by their ability to quench the fluorescence of the oxidized FMN (FMNox) (λex ...


Biochemistry 56: 1130-1139 (2017)


Article DOI: 10.1021/acs.biochem.6b01308
BindingDB Entry DOI: 10.7270/Q2ZK5FJM
More data for this
Ligand-Target Pair
Iodotyrosine deiodinase (IYD)


(Haliscomenobacter hydrossis)
BDBM217397
PNG
(2-Iodophenol (2IP))
Show SMILES Oc1ccccc1I
Show InChI InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H
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KEGG
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n/an/an/a 6.70E+4n/an/an/an/an/a



Johns Hopkins University



Assay Description
Dissociation constants (Kd) for the ligands of IYD were determined by their ability to quench the fluorescence of the oxidized FMN (FMNox) (λex ...


Biochemistry 56: 1130-1139 (2017)


Article DOI: 10.1021/acs.biochem.6b01308
BindingDB Entry DOI: 10.7270/Q2ZK5FJM
More data for this
Ligand-Target Pair
Iodotyrosine deiodinase (IYD)


(Homo sapiens (Human))
BDBM217397
PNG
(2-Iodophenol (2IP))
Show SMILES Oc1ccccc1I
Show InChI InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H
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n/an/an/a 1.41E+6n/an/an/an/an/a



Johns Hopkins University



Assay Description
Dissociation constants (Kd) for the ligands of IYD were determined by their ability to quench the fluorescence of the oxidized FMN (FMNox) (λex ...


Biochemistry 56: 1130-1139 (2017)


Article DOI: 10.1021/acs.biochem.6b01308
BindingDB Entry DOI: 10.7270/Q2ZK5FJM
More data for this
Ligand-Target Pair
Iodotyrosine deiodinase (IYD)


(Homo sapiens (Human))
BDBM37633
PNG
((2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propionic ...)
Show SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
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Article
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n/an/an/a 90n/an/an/an/an/a



Johns Hopkins University



Assay Description
Dissociation constants (Kd) for the ligands of IYD were determined by their ability to quench the fluorescence of the oxidized FMN (FMNox) (λex ...


Biochemistry 56: 1130-1139 (2017)


Article DOI: 10.1021/acs.biochem.6b01308
BindingDB Entry DOI: 10.7270/Q2ZK5FJM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Iodotyrosine deiodinase (IYD)


(Haliscomenobacter hydrossis)
BDBM37633
PNG
((2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propionic ...)
Show SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
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Article
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n/an/an/a 8.20E+3n/an/an/an/an/a



Johns Hopkins University



Assay Description
Dissociation constants (Kd) for the ligands of IYD were determined by their ability to quench the fluorescence of the oxidized FMN (FMNox) (λex ...


Biochemistry 56: 1130-1139 (2017)


Article DOI: 10.1021/acs.biochem.6b01308
BindingDB Entry DOI: 10.7270/Q2ZK5FJM
More data for this
Ligand-Target Pair