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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 312.3
BDBM50072621
Wt: 170.1
BDBM50085536
Purchase
Wt: 309.3
BDBM50205370
Wt: 331.3
BDBM50205371
Wt: 140.1
BDBM50205372
Purchase
Wt: 317.2
BDBM50205373
Wt: 317.2
BDBM50205380
Wt: 317.2
BDBM50205385
Wt: 170.1
BDBM50205386
Purchase
Wt: 317.2
BDBM50205387
Wt: 331.3
BDBM50205393
Wt: 303.2
BDBM50205396
Wt: 331.3
BDBM50205400
Wt: 323.3
BDBM50205401
Wt: 317.2
BDBM50205402
Displayed 1 to 15 (of 89 total )  |  Next  |  Last  >>

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

Found 75 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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PubMed
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
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
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
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
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)
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
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
Selectin E


(Homo sapiens)
BDBM50205396
PNG
(3-[2-(3,4,5-trihydroxy-phenyl)-acetylamino]-benzoi...)
Show SMILES OC(=O)c1cccc(NC(=O)Cc2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C15H13NO6/c17-11-4-8(5-12(18)14(11)20)6-13(19)16-10-3-1-2-9(7-10)15(21)22/h1-5,7,17-18,20H,6H2,(H,16,19)(H,21,22)
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n/an/a 800n/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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50072621
PNG
(CHEMBL112485 | [4-Methoxy-3-(3,4,5-trihydroxy-6-me...)
Show SMILES COc1ccc(CC(O)=O)cc1C1OC(C)C(O)C(O)C1O
Show InChI InChI=1S/C15H20O7/c1-7-12(18)13(19)14(20)15(22-7)9-5-8(6-11(16)17)3-4-10(9)21-2/h3-5,7,12-15,18-20H,6H2,1-2H3,(H,16,17)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Sankyo Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against P-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was dete...


Bioorg Med Chem Lett 8: 3307-10 (1999)


Article DOI: 10.1016/s0960-894x(98)00607-6
BindingDB Entry DOI: 10.7270/Q2W0953H
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50205385
PNG
(CHEMBL220255 | {3-[2-(3,4,5-trihydroxy-phenyl)-ace...)
Show SMILES OC(=O)Cc1cccc(NC(=O)Cc2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C16H15NO6/c18-12-5-10(6-13(19)16(12)23)7-14(20)17-11-3-1-2-9(4-11)8-15(21)22/h1-6,18-19,23H,7-8H2,(H,17,20)(H,21,22)
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n/an/a 1.00E+3n/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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50205396
PNG
(3-[2-(3,4,5-trihydroxy-phenyl)-acetylamino]-benzoi...)
Show SMILES OC(=O)c1cccc(NC(=O)Cc2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C15H13NO6/c17-11-4-8(5-12(18)14(11)20)6-13(19)16-10-3-1-2-9(7-10)15(21)22/h1-5,7,17-18,20H,6H2,(H,16,19)(H,21,22)
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n/an/a 1.10E+3n/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
Selectin E


(Homo sapiens)
BDBM50205371
PNG
(4-methyl-3-[3-(3,4,5-trihydroxy-phenyl)-propionyla...)
Show SMILES Cc1ccc(cc1NC(=O)CCc1cc(O)c(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C17H17NO6/c1-9-2-4-11(17(23)24)8-12(9)18-15(21)5-3-10-6-13(19)16(22)14(20)7-10/h2,4,6-8,19-20,22H,3,5H2,1H3,(H,18,21)(H,23,24)
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n/an/a 1.30E+3n/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
Leukocyte adhesion molecule-1


(Homo sapiens)
BDBM50205396
PNG
(3-[2-(3,4,5-trihydroxy-phenyl)-acetylamino]-benzoi...)
Show SMILES OC(=O)c1cccc(NC(=O)Cc2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C15H13NO6/c17-11-4-8(5-12(18)14(11)20)6-13(19)16-10-3-1-2-9(7-10)15(21)22/h1-5,7,17-18,20H,6H2,(H,16,19)(H,21,22)
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n/an/a 1.40E+3n/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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50205385
PNG
(CHEMBL220255 | {3-[2-(3,4,5-trihydroxy-phenyl)-ace...)
Show SMILES OC(=O)Cc1cccc(NC(=O)Cc2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C16H15NO6/c18-12-5-10(6-13(19)16(12)23)7-14(20)17-11-3-1-2-9(4-11)8-15(21)22/h1-6,18-19,23H,7-8H2,(H,17,20)(H,21,22)
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n/an/a 2.10E+3n/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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50205370
PNG
(4-{[2-(3,4,5-trihydroxy-phenyl)-acetylamino]-methy...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)Cc1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C15H19NO6/c17-11-5-8(6-12(18)14(11)20)7-13(19)16-10-3-1-9(2-4-10)15(21)22/h5-6,9-10,17-18,20H,1-4,7H2,(H,16,19)(H,21,22)/t9-,10-
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n/an/a 2.80E+3n/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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50205371
PNG
(4-methyl-3-[3-(3,4,5-trihydroxy-phenyl)-propionyla...)
Show SMILES Cc1ccc(cc1NC(=O)CCc1cc(O)c(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C17H17NO6/c1-9-2-4-11(17(23)24)8-12(9)18-15(21)5-3-10-6-13(19)16(22)14(20)7-10/h2,4,6-8,19-20,22H,3,5H2,1H3,(H,18,21)(H,23,24)
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n/an/a 2.90E+3n/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
Selectin E


(Homo sapiens)
BDBM50205370
PNG
(4-{[2-(3,4,5-trihydroxy-phenyl)-acetylamino]-methy...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)Cc1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C15H19NO6/c17-11-5-8(6-12(18)14(11)20)7-13(19)16-10-3-1-9(2-4-10)15(21)22/h5-6,9-10,17-18,20H,1-4,7H2,(H,16,19)(H,21,22)/t9-,10-
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n/an/a 3.00E+3n/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
Leukocyte adhesion molecule-1


(Homo sapiens)
BDBM50072621
PNG
(CHEMBL112485 | [4-Methoxy-3-(3,4,5-trihydroxy-6-me...)
Show SMILES COc1ccc(CC(O)=O)cc1C1OC(C)C(O)C(O)C1O
Show InChI InChI=1S/C15H20O7/c1-7-12(18)13(19)14(20)15(22-7)9-5-8(6-11(16)17)3-4-10(9)21-2/h3-5,7,12-15,18-20H,6H2,1-2H3,(H,16,17)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Sankyo Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against L-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was dete...


Bioorg Med Chem Lett 8: 3307-10 (1999)


Article DOI: 10.1016/s0960-894x(98)00607-6
BindingDB Entry DOI: 10.7270/Q2W0953H
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50205401
PNG
(4-{[3-(3,4,5-trihydroxy-phenyl)-propionylamino]-me...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)CCc1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C16H21NO6/c18-12-7-9(8-13(19)15(12)21)1-6-14(20)17-11-4-2-10(3-5-11)16(22)23/h7-8,10-11,18-19,21H,1-6H2,(H,17,20)(H,22,23)/t10-,11-
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n/an/a 3.10E+3n/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
Leukocyte adhesion molecule-1


(Homo sapiens)
BDBM50205370
PNG
(4-{[2-(3,4,5-trihydroxy-phenyl)-acetylamino]-methy...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)Cc1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C15H19NO6/c17-11-5-8(6-12(18)14(11)20)7-13(19)16-10-3-1-9(2-4-10)15(21)22/h5-6,9-10,17-18,20H,1-4,7H2,(H,16,19)(H,21,22)/t9-,10-
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n/an/a 3.30E+3n/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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50205401
PNG
(4-{[3-(3,4,5-trihydroxy-phenyl)-propionylamino]-me...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)CCc1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C16H21NO6/c18-12-7-9(8-13(19)15(12)21)1-6-14(20)17-11-4-2-10(3-5-11)16(22)23/h7-8,10-11,18-19,21H,1-6H2,(H,17,20)(H,22,23)/t10-,11-
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n/an/a 3.40E+3n/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)
BDBM50205371
PNG
(4-methyl-3-[3-(3,4,5-trihydroxy-phenyl)-propionyla...)
Show SMILES Cc1ccc(cc1NC(=O)CCc1cc(O)c(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C17H17NO6/c1-9-2-4-11(17(23)24)8-12(9)18-15(21)5-3-10-6-13(19)16(22)14(20)7-10/h2,4,6-8,19-20,22H,3,5H2,1H3,(H,18,21)(H,23,24)
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n/an/a 4.20E+3n/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
Leukocyte adhesion molecule-1


(Homo sapiens)
BDBM50205401
PNG
(4-{[3-(3,4,5-trihydroxy-phenyl)-propionylamino]-me...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)CCc1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C16H21NO6/c18-12-7-9(8-13(19)15(12)21)1-6-14(20)17-11-4-2-10(3-5-11)16(22)23/h7-8,10-11,18-19,21H,1-6H2,(H,17,20)(H,22,23)/t10-,11-
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n/an/a 5.70E+3n/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
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
Selectin E


(Homo sapiens)
BDBM50205393
PNG
(4-{[3-(3,4,5-trihydroxy-phenyl)-propionylamino]-me...)
Show SMILES OC(=O)c1ccc(CNC(=O)CCc2cc(O)c(O)c(O)c2)cc1
Show InChI InChI=1S/C17H17NO6/c19-13-7-11(8-14(20)16(13)22)3-6-15(21)18-9-10-1-4-12(5-2-10)17(23)24/h1-2,4-5,7-8,19-20,22H,3,6,9H2,(H,18,21)(H,23,24)
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n/an/a 8.40E+3n/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
Selectin E


(Homo sapiens)
BDBM50205400
PNG
(2-methyl-3-[3-(3,4,5-trihydroxy-phenyl)-propionyla...)
Show SMILES Cc1c(NC(=O)CCc2cc(O)c(O)c(O)c2)cccc1C(O)=O
Show InChI InChI=1S/C17H17NO6/c1-9-11(17(23)24)3-2-4-12(9)18-15(21)6-5-10-7-13(19)16(22)14(20)8-10/h2-4,7-8,19-20,22H,5-6H2,1H3,(H,18,21)(H,23,24)
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n/an/a 8.40E+3n/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
Selectin E


(Homo sapiens)
BDBM50205373
PNG
(4-{[2-(3,4,5-trihydroxy-phenyl)-acetylamino]-methy...)
Show SMILES OC(=O)c1ccc(CNC(=O)Cc2cc(O)c(O)c(O)c2)cc1
Show InChI InChI=1S/C16H15NO6/c18-12-5-10(6-13(19)15(12)21)7-14(20)17-8-9-1-3-11(4-2-9)16(22)23/h1-6,18-19,21H,7-8H2,(H,17,20)(H,22,23)
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n/an/a 8.70E+3n/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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50205386
PNG
(2,3,4-trihydroxybenzoic acid | CHEMBL220779)
Show SMILES OC(=O)c1ccc(O)c(O)c1O
Show InChI InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 1.18E+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
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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50205373
PNG
(4-{[2-(3,4,5-trihydroxy-phenyl)-acetylamino]-methy...)
Show SMILES OC(=O)c1ccc(CNC(=O)Cc2cc(O)c(O)c(O)c2)cc1
Show InChI InChI=1S/C16H15NO6/c18-12-5-10(6-13(19)15(12)21)7-14(20)17-8-9-1-3-11(4-2-9)16(22)23/h1-6,18-19,21H,7-8H2,(H,17,20)(H,22,23)
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n/an/a 1.48E+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)
BDBM50205386
PNG
(2,3,4-trihydroxybenzoic acid | CHEMBL220779)
Show SMILES OC(=O)c1ccc(O)c(O)c1O
Show InChI InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
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n/an/a 1.52E+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
Selectin E


(Homo sapiens)
BDBM50205380
PNG
(3-[3-(3,4,5-trihydroxy-phenyl)-propionylamino]-ben...)
Show SMILES OC(=O)c1cccc(NC(=O)CCc2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C16H15NO6/c18-12-6-9(7-13(19)15(12)21)4-5-14(20)17-11-3-1-2-10(8-11)16(22)23/h1-3,6-8,18-19,21H,4-5H2,(H,17,20)(H,22,23)
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n/an/a 1.87E+4n/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
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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50205380
PNG
(3-[3-(3,4,5-trihydroxy-phenyl)-propionylamino]-ben...)
Show SMILES OC(=O)c1cccc(NC(=O)CCc2cc(O)c(O)c(O)c2)c1
Show InChI InChI=1S/C16H15NO6/c18-12-6-9(7-13(19)15(12)21)4-5-14(20)17-11-3-1-2-10(8-11)16(22)23/h1-3,6-8,18-19,21H,4-5H2,(H,17,20)(H,22,23)
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n/an/a 1.96E+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
P-selectin/P-selectin glycoprotein ligand 1


(Homo sapiens)
BDBM50205400
PNG
(2-methyl-3-[3-(3,4,5-trihydroxy-phenyl)-propionyla...)
Show SMILES Cc1c(NC(=O)CCc2cc(O)c(O)c(O)c2)cccc1C(O)=O
Show InChI InChI=1S/C17H17NO6/c1-9-11(17(23)24)3-2-4-12(9)18-15(21)6-5-10-7-13(19)16(22)14(20)8-10/h2-4,7-8,19-20,22H,5-6H2,1H3,(H,18,21)(H,23,24)
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n/an/a 2.17E+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)
BDBM50205373
PNG
(4-{[2-(3,4,5-trihydroxy-phenyl)-acetylamino]-methy...)
Show SMILES OC(=O)c1ccc(CNC(=O)Cc2cc(O)c(O)c(O)c2)cc1
Show InChI InChI=1S/C16H15NO6/c18-12-5-10(6-13(19)15(12)21)7-14(20)17-8-9-1-3-11(4-2-9)16(22)23/h1-6,18-19,21H,7-8H2,(H,17,20)(H,22,23)
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n/an/a 2.62E+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
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
Leukocyte adhesion molecule-1


(Homo sapiens)
BDBM50205393
PNG
(4-{[3-(3,4,5-trihydroxy-phenyl)-propionylamino]-me...)
Show SMILES OC(=O)c1ccc(CNC(=O)CCc2cc(O)c(O)c(O)c2)cc1
Show InChI InChI=1S/C17H17NO6/c19-13-7-11(8-14(20)16(13)22)3-6-15(21)18-9-10-1-4-12(5-2-10)17(23)24/h1-2,4-5,7-8,19-20,22H,3,6,9H2,(H,18,21)(H,23,24)
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n/an/a 3.08E+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
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