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PubMed code 22490229

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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
Solute carrier family 22 member 6


(Homo sapiens (Human))		BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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PubMed
 4.51E+7n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human OAT1

Drug Metab Dispos 40: 1328-35 (2012)


Article DOI: 10.1124/dmd.111.044263
BindingDB Entry DOI: 10.7270/Q2DZ0B1K
More data for this
Ligand-Target Pair
Solute carrier family 15 member 1


(Mus musculus)		BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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PubMed
n/an/a 1.07E+7n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant PEPT1 expressed in Pichia pastoris GS115 assessed as [3H]GlySar uptake after 30s by dual-channel liquid scintillation...

Drug Metab Dispos 40: 1328-35 (2012)


Article DOI: 10.1124/dmd.111.044263
BindingDB Entry DOI: 10.7270/Q2DZ0B1K
More data for this
Ligand-Target Pair
Solute carrier family 15 member 1


(Rattus norvegicus)		BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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PubMed
n/an/a 1.83E+7n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant PEPT1 expressed in Pichia pastoris GS115 assessed as [3H]GlySar uptake after 30s by dual-channel liquid scintillation c...

Drug Metab Dispos 40: 1328-35 (2012)


Article DOI: 10.1124/dmd.111.044263
BindingDB Entry DOI: 10.7270/Q2DZ0B1K
More data for this
Ligand-Target Pair
Solute carrier family 15 member 1


(Homo sapiens (Human))		BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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PubMed
n/an/a 2.74E+7n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PEPT1 expressed in Pichia pastoris GS115 assessed as [3H]GlySar uptake after 30s by dual-channel liquid scintillation...

Drug Metab Dispos 40: 1328-35 (2012)


Article DOI: 10.1124/dmd.111.044263
BindingDB Entry DOI: 10.7270/Q2DZ0B1K
More data for this
Ligand-Target Pair
Solute carrier family 15 member 1


(Rattus norvegicus)		BDBM50088510
PNG
(CHEMBL3526259)
Show SMILES CCC(=O)N(C)CC(O)=O
Show InChI InChI=1S/C6H11NO3/c1-3-5(8)7(2)4-6(9)10/h3-4H2,1-2H3,(H,9,10)
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PubMed
n/an/an/a 2.20n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Activity at rat recombinant PEPT1 expressed in Pichia pastoris GS115 assessed as non-saturable rate constant after 30s by dual-channel liquid scintil...

Drug Metab Dispos 40: 1328-35 (2012)


Article DOI: 10.1124/dmd.111.044263
BindingDB Entry DOI: 10.7270/Q2DZ0B1K
More data for this
Ligand-Target Pair
Solute carrier family 15 member 1


(Homo sapiens (Human))		BDBM50088510
PNG
(CHEMBL3526259)
Show SMILES CCC(=O)N(C)CC(O)=O
Show InChI InChI=1S/C6H11NO3/c1-3-5(8)7(2)4-6(9)10/h3-4H2,1-2H3,(H,9,10)
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Article
PubMed
n/an/an/a 2.20n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Activity at human recombinant PEPT1 expressed in Pichia pastoris GS115 assessed as non-saturable rate constant after 30s by dual-channel liquid scint...

Drug Metab Dispos 40: 1328-35 (2012)


Article DOI: 10.1124/dmd.111.044263
BindingDB Entry DOI: 10.7270/Q2DZ0B1K
More data for this
Ligand-Target Pair
Solute carrier family 15 member 1


(Mus musculus)		BDBM50088510
PNG
(CHEMBL3526259)
Show SMILES CCC(=O)N(C)CC(O)=O
Show InChI InChI=1S/C6H11NO3/c1-3-5(8)7(2)4-6(9)10/h3-4H2,1-2H3,(H,9,10)
PDB

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CHEMBL
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PC cid
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UniChem

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Article
PubMed
n/an/an/a 2.20n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Activity at mouse recombinant PEPT1 expressed in Pichia pastoris GS115 assessed as non-saturable rate constant after 30s by dual-channel liquid scint...

Drug Metab Dispos 40: 1328-35 (2012)


Article DOI: 10.1124/dmd.111.044263
BindingDB Entry DOI: 10.7270/Q2DZ0B1K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%