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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 160.1
BDBM50016695
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Wt: 163.1
BDBM50020805
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Wt: 170.1
BDBM50085536
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Wt: 146.1
BDBM50169210
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Wt: 132.1
BDBM50169222
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Wt: 146.1
BDBM50188530
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Wt: 129.2
BDBM50233798
Wt: 162.1
BDBM50407423
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Wt: 162.1
BDBM50407453
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Wt: 162.2
BDBM50404825
Wt: 163.1
BDBM50404826
Wt: 164.2
BDBM50404827
Wt: 163.1
BDBM50404840
Wt: 146.2
BDBM50404842
Wt: 148.2
BDBM50404848
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Displayed 1 to 15 (of 1626 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 68 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
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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2.25E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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3.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Solute carrier family 15 member 2


(Homo sapiens)
BDBM50188530
PNG
((S)-2-(2-Amino-acetylamino)-propionic acid | CHEMB...)
Show SMILES C[C@H](NC(=O)CN)C(O)=O
Show InChI InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity to human PepT2 in SKTP cells


Bioorg Med Chem 19: 4544-51 (2011)


Article DOI: 10.1016/j.bmc.2011.06.027
BindingDB Entry DOI: 10.7270/Q2MP549P
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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4.08E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA5A by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Dicentrarchus labrax)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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4.13E+3n/an/an/an/an/an/an/an/a



Gumushane University

Curated by ChEMBL


Assay Description
Inhibition of Dicentrarchus labrax CA using 4-nitrophenylacetate substrate by esterase assay


Bioorg Med Chem Lett 21: 4259-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.071
BindingDB Entry DOI: 10.7270/Q2PC32Q0
More data for this
Ligand-Target Pair
Solute carrier family 15 member 2


(Homo sapiens)
BDBM50016695
PNG
((2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic aci...)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
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6.00E+3n/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


Biochim Biophys Acta 1240: 1-4 (1996)


Article DOI: 10.1016/0005-2736(95)00178-7
BindingDB Entry DOI: 10.7270/Q2QN67V2
More data for this
Ligand-Target Pair
Solute carrier family 15 member 2


(Homo sapiens)
BDBM50016695
PNG
((2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic aci...)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity to human PepT2 in SKTP cells


Bioorg Med Chem 19: 4544-51 (2011)


Article DOI: 10.1016/j.bmc.2011.06.027
BindingDB Entry DOI: 10.7270/Q2MP549P
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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6.07E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA7 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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6.13E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA6 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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6.99E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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7.03E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA14 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Solute carrier family 15 member 2


(Homo sapiens)
BDBM50169210
PNG
(((S)-2-Amino-propionylamino)-acetic acid | (3-Amin...)
Show SMILES C[C@H](N)C(=O)NCC(O)=O
Show InChI InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1
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7.08E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity to human PepT2 in SKTP cells


Bioorg Med Chem 19: 4544-51 (2011)


Article DOI: 10.1016/j.bmc.2011.06.027
BindingDB Entry DOI: 10.7270/Q2MP549P
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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7.49E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA3 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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7.78E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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9.80E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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9.86E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of mouse CA13 by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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9.97E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA5B by stopped-flow CO2 hydration assay


Bioorg Med Chem 18: 2159-64 (2010)


Article DOI: 10.1016/j.bmc.2010.01.076
BindingDB Entry DOI: 10.7270/Q2GQ6ZP1
More data for this
Ligand-Target Pair
Procollagen-proline,2-oxoglutarate-4-dioxygenase


(Gallus gallus (Chicken))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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3.00E+4n/an/an/an/an/an/an/an/a



University of Oulu



Assay Description
Inhibition assay using procollagen-prolin, 2-oxoglutarate 4-dioxygenase.


J Biol Chem 261: 7819-23 (1986)


BindingDB Entry DOI: 10.7270/Q2SJ1J6Z
More data for this
Ligand-Target Pair
Solute carrier family 15 member 2


(Homo sapiens)
BDBM50169222
PNG
(2-(aminoacetamido)acetic acid | CHEMBL292467 | Gly...)
Show SMILES NCC(=O)NCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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5.40E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity to human PepT2 in SKTP cells


Bioorg Med Chem 19: 4544-51 (2011)


Article DOI: 10.1016/j.bmc.2011.06.027
BindingDB Entry DOI: 10.7270/Q2MP549P
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens)
BDBM50016695
PNG
((2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic aci...)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
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7.80E+4n/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


Biochim Biophys Acta 1240: 1-4 (1996)


Article DOI: 10.1016/0005-2736(95)00178-7
BindingDB Entry DOI: 10.7270/Q2QN67V2
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens)
BDBM50016695
PNG
((2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic aci...)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
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1.40E+5n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells


J Med Chem 48: 4410-9 (2005)


Article DOI: 10.1021/jm048982w
BindingDB Entry DOI: 10.7270/Q2Q24116
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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7.58E+5 -17.8n/an/an/an/an/a7.425



Ataturk University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion using s...


Chem Biol Drug Des 75: 515-20 (2010)


Article DOI: 10.1111/j.1747-0285.2010.00965.x
BindingDB Entry DOI: 10.7270/Q23F4N46
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Oligopeptide transporter small intestine isoform


(Homo sapiens)
BDBM50169222
PNG
(2-(aminoacetamido)acetic acid | CHEMBL292467 | Gly...)
Show SMILES NCC(=O)NCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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1.00E+6n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells


J Med Chem 48: 4410-9 (2005)


Article DOI: 10.1021/jm048982w
BindingDB Entry DOI: 10.7270/Q2Q24116
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens)
BDBM50169222
PNG
(2-(aminoacetamido)acetic acid | CHEMBL292467 | Gly...)
Show SMILES NCC(=O)NCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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1.00E+6n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for human intestinal peptide carrier


J Med Chem 46: 5725-34 (2003)


Article DOI: 10.1021/jm030976x
BindingDB Entry DOI: 10.7270/Q22N531C
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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1.05E+6 -17.0n/an/an/an/an/a7.425



Ataturk University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion using s...


Chem Biol Drug Des 75: 515-20 (2010)


Article DOI: 10.1111/j.1747-0285.2010.00965.x
BindingDB Entry DOI: 10.7270/Q23F4N46
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens)
BDBM50169210
PNG
(((S)-2-Amino-propionylamino)-acetic acid | (3-Amin...)
Show SMILES C[C@H](N)C(=O)NCC(O)=O
Show InChI InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1
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7.30E+6n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells


J Med Chem 48: 4410-9 (2005)


Article DOI: 10.1021/jm048982w
BindingDB Entry DOI: 10.7270/Q2Q24116
More data for this
Ligand-Target Pair
Alpha-(1,3)-fucosyltransferase VII


(HUMAN)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 60n/an/an/an/a7.322



Schering Plough Research Institute



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Arch Biochem Biophys 425: 51-7 (2004)


Article DOI: 10.1016/j.abb.2004.02.039
BindingDB Entry DOI: 10.7270/Q20C4TCS
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020805
PNG
((2-Mercapto-propionylamino)-acetic acid | CHEMBL13...)
Show SMILES CC(S)C(=O)NCC(O)=O
Show InChI InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)
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n/an/a 1.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3


J Med Chem 28: 57-66 (1985)


Article DOI: 10.1021/jm00379a013
BindingDB Entry DOI: 10.7270/Q2M90975
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020805
PNG
((2-Mercapto-propionylamino)-acetic acid | CHEMBL13...)
Show SMILES CC(S)C(=O)NCC(O)=O
Show InChI InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)
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n/an/a 1.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the activity of rabbit lung Angiotensin I converting enzyme


J Med Chem 29: 784-96 (1986)


Article DOI: 10.1021/jm00155a032
BindingDB Entry DOI: 10.7270/Q2F47N4B
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50404825
PNG
(CHEMBL80729)
Show SMILES OC(=O)CCC(=O)CCS
Show InChI InChI=1S/C6H10O3S/c7-5(3-4-10)1-2-6(8)9/h10H,1-4H2,(H,8,9)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)


J Med Chem 36: 2390-403 (1993)


Article DOI: 10.1021/jm00068a017
BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50404840
PNG
(CHEMBL77677)
Show SMILES OC(=O)CNC(=O)CCS
Show InChI InChI=1S/C5H9NO3S/c7-4(1-2-10)6-3-5(8)9/h10H,1-3H2,(H,6,7)(H,8,9)
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n/an/a 2.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate


J Med Chem 25: 250-8 (1982)


Article DOI: 10.1021/jm00345a011
BindingDB Entry DOI: 10.7270/Q28053SJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50404840
PNG
(CHEMBL77677)
Show SMILES OC(=O)CNC(=O)CCS
Show InChI InChI=1S/C5H9NO3S/c7-4(1-2-10)6-3-5(8)9/h10H,1-3H2,(H,6,7)(H,8,9)
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n/an/a 2.82E+3n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)


J Med Chem 36: 2390-403 (1993)


Article DOI: 10.1021/jm00068a017
BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Plasminogen activator inhibitor-1


(Homo sapiens (Human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 6.60E+3n/an/an/an/a7.823



University of Michigan



Assay Description
Enzyme activity assay using human and murine PAI-1.


J Biol Chem 285: 7892-902 (2010)


Article DOI: 10.1074/jbc.M109.067967
BindingDB Entry DOI: 10.7270/Q2ZC81FC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-(1,3)-fucosyltransferase VII


(HUMAN)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 8.00E+3n/an/an/an/a7.322



Schering Plough Research Institute



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Arch Biochem Biophys 425: 51-7 (2004)


Article DOI: 10.1016/j.abb.2004.02.039
BindingDB Entry DOI: 10.7270/Q20C4TCS
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50404825
PNG
(CHEMBL80729)
Show SMILES OC(=O)CCC(=O)CCS
Show InChI InChI=1S/C6H10O3S/c7-5(3-4-10)1-2-6(8)9/h10H,1-4H2,(H,8,9)
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n/an/a 1.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate


J Med Chem 25: 250-8 (1982)


Article DOI: 10.1021/jm00345a011
BindingDB Entry DOI: 10.7270/Q28053SJ
More data for this
Ligand-Target Pair
Alpha-(1,3)-fucosyltransferase IV


(HUMAN)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 1.40E+4n/an/an/an/a7.322



Schering Plough Research Institute



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Arch Biochem Biophys 425: 51-7 (2004)


Article DOI: 10.1016/j.abb.2004.02.039
BindingDB Entry DOI: 10.7270/Q20C4TCS
More data for this
Ligand-Target Pair
Alpha-(2,3)-(N)-sialyltransferase


(HUMAN)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 1.90E+4n/an/an/an/a7.322



Schering Plough Research Institute



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Arch Biochem Biophys 425: 51-7 (2004)


Article DOI: 10.1016/j.abb.2004.02.039
BindingDB Entry DOI: 10.7270/Q20C4TCS
More data for this
Ligand-Target Pair
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 1.91E+4n/an/an/an/an/an/a



Revotar Biopharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of human P-selectin after 2 hrs


J Med Chem 50: 1101-15 (2007)


Article DOI: 10.1021/jm060536g
BindingDB Entry DOI: 10.7270/Q2TB17Q6
More data for this
Ligand-Target Pair
Leukocyte adhesion molecule-1


(Homo sapiens)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 2.76E+4n/an/an/an/an/an/a



Revotar Biopharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of human L-selectin after 2 hrs


J Med Chem 50: 1101-15 (2007)


Article DOI: 10.1021/jm060536g
BindingDB Entry DOI: 10.7270/Q2TB17Q6
More data for this
Ligand-Target Pair
Autoinducer 2-binding periplasmic protein luxP


(Vibrio harveyi)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer2-mediated quorum sensing after 3 to 4 hrs


Bioorg Med Chem Lett 18: 1567-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.081
BindingDB Entry DOI: 10.7270/Q2DB81KV
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a>5.00E+4n/an/an/an/an/an/a



National Cheng Kung University

Curated by ChEMBL


Assay Description
Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells


Bioorg Med Chem 16: 9867-70 (2008)


Article DOI: 10.1016/j.bmc.2008.09.021
BindingDB Entry DOI: 10.7270/Q2125TK2
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50233798
PNG
(CHEMBL398940 | N-(2-aminoethyl)-1-aziridine-ethana...)
Show SMILES NCCNCCN1CC1
Show InChI InChI=1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2
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n/an/a 5.70E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ACE2


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 7.30E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...


J Nat Prod 64: 1010-4 (2001)


Article DOI: 10.1021/np010100y
BindingDB Entry DOI: 10.7270/Q25Q4X03
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL


Assay Description
Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP


Bioorg Med Chem Lett 11: 2763-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00577-7
BindingDB Entry DOI: 10.7270/Q2X92BTR
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a>2.00E+5n/an/an/an/a7.522



Schering Plough Research Institute



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Arch Biochem Biophys 425: 51-7 (2004)


Article DOI: 10.1016/j.abb.2004.02.039
BindingDB Entry DOI: 10.7270/Q20C4TCS
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a>2.00E+5n/an/an/an/a7.522



Schering Plough Research Institute



Assay Description
A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...


Arch Biochem Biophys 425: 51-7 (2004)


Article DOI: 10.1016/j.abb.2004.02.039
BindingDB Entry DOI: 10.7270/Q20C4TCS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a>2.00E+5n/an/an/an/a7.322



Schering Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


Arch Biochem Biophys 425: 51-7 (2004)


Article DOI: 10.1016/j.abb.2004.02.039
BindingDB Entry DOI: 10.7270/Q20C4TCS
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens)
BDBM50016695
PNG
((2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic aci...)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
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n/an/a 2.50E+5n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells


J Med Chem 49: 3636-44 (2006)


Article DOI: 10.1021/jm0511029
BindingDB Entry DOI: 10.7270/Q2P55P9R
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50085536
PNG
(3,4,5-Trihydroxybenzoate, X | 3,4,5-trihydroxybenz...)
Show SMILES OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a>5.00E+5n/an/an/an/an/an/a



Revotar Biopharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of human E-selectin after 2 hrs


J Med Chem 50: 1101-15 (2007)


Article DOI: 10.1021/jm060536g
BindingDB Entry DOI: 10.7270/Q2TB17Q6
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50404826
PNG
(CHEMBL315038)
Show SMILES OC(=O)CC(=O)NCCS
Show InChI InChI=1S/C5H9NO3S/c7-4(3-5(8)9)6-1-2-10/h10H,1-3H2,(H,6,7)(H,8,9)
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n/an/a 5.80E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate


J Med Chem 25: 250-8 (1982)


Article DOI: 10.1021/jm00345a011
BindingDB Entry DOI: 10.7270/Q28053SJ
More data for this
Ligand-Target Pair
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