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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 182.1
BDBM50028197
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Wt: 182.1
BDBM50487426
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 11 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
Ornithine decarboxylase


(Rattus norvegicus)
BDBM50028197
PNG
(2-(difluoromethyl)ornithine | CHEMBL830 | EFLORNIT...)
Show SMILES NCCCC(N)(C(F)F)C(O)=O
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
PDB
MMDB

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PubMed
3.90E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The apparent dissociation constant for irreversible inhibition of rat liver ornithine decarboxylase (ODC)


J Med Chem 26: 1551-6 (1983)


BindingDB Entry DOI: 10.7270/Q2X9299M
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)
BDBM50028197
PNG
(2-(difluoromethyl)ornithine | CHEMBL830 | EFLORNIT...)
Show SMILES NCCCC(N)(C(F)F)C(O)=O
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding pre...


Bioorg Med Chem Lett 26: 5247-5253 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.051
BindingDB Entry DOI: 10.7270/Q2WW7MRM
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50028197
PNG
(2-(difluoromethyl)ornithine | CHEMBL830 | EFLORNIT...)
Show SMILES NCCCC(N)(C(F)F)C(O)=O
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
PDB

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preinc...


Bioorg Med Chem Lett 26: 5247-5253 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.051
BindingDB Entry DOI: 10.7270/Q2WW7MRM
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 2


(Homo sapiens (Human))
BDBM50028197
PNG
(2-(difluoromethyl)ornithine | CHEMBL830 | EFLORNIT...)
Show SMILES NCCCC(N)(C(F)F)C(O)=O
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
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Article
PubMed
n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 3


(Homo sapiens (Human))
BDBM50028197
PNG
(2-(difluoromethyl)ornithine | CHEMBL830 | EFLORNIT...)
Show SMILES NCCCC(N)(C(F)F)C(O)=O
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
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PubMed
n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50028197
PNG
(2-(difluoromethyl)ornithine | CHEMBL830 | EFLORNIT...)
Show SMILES NCCCC(N)(C(F)F)C(O)=O
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
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PubMed
n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 4


(Homo sapiens (Human))
BDBM50028197
PNG
(2-(difluoromethyl)ornithine | CHEMBL830 | EFLORNIT...)
Show SMILES NCCCC(N)(C(F)F)C(O)=O
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
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Article
PubMed
n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Co-chaperonin GroES


(Escherichia coli)
BDBM50028197
PNG
(2-(difluoromethyl)ornithine | CHEMBL830 | EFLORNIT...)
Show SMILES NCCCC(N)(C(F)F)C(O)=O
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
PDB

UniProtKB/TrEMBL

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CHEMBL
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Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH ...


Bioorg Med Chem Lett 26: 5247-5253 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.051
BindingDB Entry DOI: 10.7270/Q2WW7MRM
More data for this
Ligand-Target Pair
60 kDa heat shock protein, mitochondrial


(Homo sapiens)
BDBM50028197
PNG
(2-(difluoromethyl)ornithine | CHEMBL830 | EFLORNIT...)
Show SMILES NCCCC(N)(C(F)F)C(O)=O
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
PDB

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Article
PubMed
n/an/a>2.50E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial HSP60/HSP10-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured M...


Bioorg Med Chem Lett 26: 5247-5253 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.051
BindingDB Entry DOI: 10.7270/Q2WW7MRM
More data for this
Ligand-Target Pair
Mitochondrial 2-oxodicarboxylate carrier


(Homo sapiens)
BDBM50028197
PNG
(2-(difluoromethyl)ornithine | CHEMBL830 | EFLORNIT...)
Show SMILES NCCCC(N)(C(F)F)C(O)=O
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
UniProtKB/SwissProt

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Article
PubMed
n/an/a 2.52E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ODC (unknown origin) expressed in Escherichia coli after 30 mins in presence of [1-14C] L-ornithine by liquid scintillation counter ana...


Citation and Details

Article DOI: 10.1021/acs.jnatprod.0c00613
BindingDB Entry DOI: 10.7270/Q270850W
More data for this
Ligand-Target Pair
Ornithine decarboxylase


(Homo sapiens (Human))
BDBM50487426
PNG
(L-Eflornithine)
Show SMILES NCCC[C@@](N)(C(F)F)C(O)=O |r|
Show InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1
PDB
MMDB

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UniChem
Article
n/an/an/a 3.90E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to ODC (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-008-9103-6
BindingDB Entry DOI: 10.7270/Q2FB55TT
More data for this
Ligand-Target Pair