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BDBM50162073 (S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)ethyl 2-amino-3-methylbutanoate::(S)-2-Amino-3-methyl-butyric acid 2-(2-amino-6-oxo-1,6-dihydro-purin-9-ylmethoxy)-ethyl ester::CHEMBL1349::VALACYCLOVIR

SMILES: CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O

InChI Key: InChIKey=HDOVUKNUBWVHOX-QMMMGPOBSA-N

Data: 9 KI  5 IC50

PDB links: 2 PDB IDs match this monomer.

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 14 hits for monomerid = 50162073   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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Article
PubMed
n/an/a 1.42E+6n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human PEPT1-mediated [3H]Gly-Sar uptake in human HeLa cells


J Med Chem 53: 624-32 (2010)


Article DOI: 10.1021/jm9011559
BindingDB Entry DOI: 10.7270/Q2251J90
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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n/an/a 4.31E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory concentration against [3H]glycylsarcosine uptake in HeLa cells expressing human Intestinal peptide transporter PepT1


J Med Chem 48: 1274-7 (2005)


Article DOI: 10.1021/jm049450i
BindingDB Entry DOI: 10.7270/Q2348M46
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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4.08E+6n/an/an/an/an/an/an/an/a



State University of New Jersey

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake in Xenopus laevis oocytes


Biochem Biophys Res Commun 250: 246-51 (1998)


Article DOI: 10.1006/bbrc.1998.9298
BindingDB Entry DOI: 10.7270/Q2X92CCB
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


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


Pharm Res 15: 1154-9 (1998)


Article DOI: 10.1023/a:1011919319810
BindingDB Entry DOI: 10.7270/Q2BC40M3
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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n/an/a 3.40E+6n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


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


Pharm Res 15: 1154-9 (1998)


Article DOI: 10.1023/a:1011919319810
BindingDB Entry DOI: 10.7270/Q2BC40M3
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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n/an/a 1.10E+6n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


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


Pharm Res 15: 1154-9 (1998)


Article DOI: 10.1023/a:1011919319810
BindingDB Entry DOI: 10.7270/Q2BC40M3
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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7.40E+5n/an/an/an/an/an/an/an/a



Medical College of Georgia

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT1-expressing HeLa cells


Biochem Biophys Res Commun 246: 470-5 (1998)


Article DOI: 10.1006/bbrc.1998.8628
BindingDB Entry DOI: 10.7270/Q2RR223Z
More data for this
Ligand-Target Pair
Oligopeptide transporter, kidney isoform


(Rattus norvegicus)
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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2.20E+5n/an/an/an/an/an/an/an/a



Kyoto University Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells


J Pharmacol Exp Ther 291: 705-9 (1999)


BindingDB Entry DOI: 10.7270/Q29P34J8
More data for this
Ligand-Target Pair
Solute carrier family 15 member 1


(Rattus norvegicus)
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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2.50E+6n/an/an/an/an/an/an/an/a



Kyoto University Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT1-expressing LLC-PK1 cells


J Pharmacol Exp Ther 291: 705-9 (1999)


BindingDB Entry DOI: 10.7270/Q29P34J8
More data for this
Ligand-Target Pair
Solute carrier family 15 member 1


(Rattus norvegicus)
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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2.70E+6n/an/an/an/an/an/an/an/a



Kyoto University Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT1-expressing LLC-PK1 cells


J Pharmacol Exp Ther 291: 705-9 (1999)


BindingDB Entry DOI: 10.7270/Q29P34J8
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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4.90E+5n/an/an/an/an/an/an/an/a



Medical College of Georgia

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake in Caco-2 cells


Biochem Biophys Res Commun 246: 470-5 (1998)


Article DOI: 10.1006/bbrc.1998.8628
BindingDB Entry DOI: 10.7270/Q2RR223Z
More data for this
Ligand-Target Pair
Oligopeptide transporter, kidney isoform


(Rattus norvegicus)
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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3.90E+5n/an/an/an/an/an/an/an/a



Medical College of Georgia

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing HeLa cells


Biochem Biophys Res Commun 246: 470-5 (1998)


Article DOI: 10.1006/bbrc.1998.8628
BindingDB Entry DOI: 10.7270/Q2RR223Z
More data for this
Ligand-Target Pair
Oligopeptide transporter, kidney isoform


(Rattus norvegicus)
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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1.70E+5n/an/an/an/an/an/an/an/a



Medical College of Georgia

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake in SKPT cells


Biochem Biophys Res Commun 246: 470-5 (1998)


Article DOI: 10.1006/bbrc.1998.8628
BindingDB Entry DOI: 10.7270/Q2RR223Z
More data for this
Ligand-Target Pair
Oligopeptide transporter, kidney isoform


(Rattus norvegicus)
BDBM50162073
PNG
((S)-2-((2-amino-6-oxo-3H-purin-9(6H)-yl)methoxy)et...)
Show SMILES CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
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2.20E+5n/an/an/an/an/an/an/an/a



Kyoto University Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells


J Pharmacol Exp Ther 291: 705-9 (1999)


BindingDB Entry DOI: 10.7270/Q29P34J8
More data for this
Ligand-Target Pair