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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 410.4
BDBM50033941
Purchase
Wt: 424.4
BDBM50033942
Wt: 117.1
BDBM50094702
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Wt: 136.1
BDBM50098751
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Wt: 439.9
BDBM50098754
Wt: 320.2
BDBM50098758
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Wt: 439.9
BDBM50098760
Wt: 131.1
BDBM50098763
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Wt: 136.1
BDBM50098766
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Wt: 424.3
BDBM50107164
Wt: 389.8
BDBM50107182
Wt: 387.2
BDBM50125228
Wt: 338.1
BDBM50125195
Wt: 303.3
BDBM50149211
Wt: 382.2
BDBM50154484
Displayed 1 to 15 (of 118 total )  |  Next  |  Last  >>

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

Found 34 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 4


(Homo sapiens (human))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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PubMed
2.33E+3n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.022
BindingDB Entry DOI: 10.7270/Q2N0170S
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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3.63E+3n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 6 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.022
BindingDB Entry DOI: 10.7270/Q2N0170S
More data for this
Ligand-Target Pair
Carbonic anhydrase 3 (CA III)


(Bos taurus (Cattle))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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1.76E+4n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analys...


Eur J Med Chem 49: 68-73 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.022
BindingDB Entry DOI: 10.7270/Q2N0170S
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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2.74E+4n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.022
BindingDB Entry DOI: 10.7270/Q2N0170S
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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3.25E+4n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.022
BindingDB Entry DOI: 10.7270/Q2N0170S
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50107164
PNG
(3-[2,3-Dichloro-4-(2-methoxy-phenylsulfanyl)-pheny...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(Cl)c1Cl
Show InChI InChI=1S/C20H19Cl2NO3S/c1-25-15-4-2-3-5-16(15)27-17-8-6-14(19(21)20(17)22)7-9-18(24)23-10-12-26-13-11-23/h2-9H,10-13H2,1H3/b9-7+
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1


J Med Chem 44: 4393-403 (2001)


Article DOI: 10.1021/jm0103108
BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens)
BDBM50107164
PNG
(3-[2,3-Dichloro-4-(2-methoxy-phenylsulfanyl)-pheny...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(Cl)c1Cl
Show InChI InChI=1S/C20H19Cl2NO3S/c1-25-15-4-2-3-5-16(15)27-17-8-6-14(19(21)20(17)22)7-9-18(24)23-10-12-26-13-11-23/h2-9H,10-13H2,1H3/b9-7+
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n/an/a 10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(6-13)


J Med Chem 44: 4393-403 (2001)


Article DOI: 10.1021/jm0103108
BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50098760
PNG
((E)-1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(1H-...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3[nH]ccc3c2)c(Cl)c1
Show InChI InChI=1S/C23H22ClN3O2S/c1-16(28)26-10-12-27(13-11-26)23(29)7-3-17-2-6-22(20(24)14-17)30-19-4-5-21-18(15-19)8-9-25-21/h2-9,14-15,25H,10-13H2,1H3/b7-3+
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n/an/a 20n/an/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Leukocyte function associated antigen 1 (LFA-1)


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50098760
PNG
((E)-1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(1H-...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3[nH]ccc3c2)c(Cl)c1
Show InChI InChI=1S/C23H22ClN3O2S/c1-16(28)26-10-12-27(13-11-26)23(29)7-3-17-2-6-22(20(24)14-17)30-19-4-5-21-18(15-19)8-9-25-21/h2-9,14-15,25H,10-13H2,1H3/b7-3+
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n/an/a 20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (20-30)


J Med Chem 44: 1202-10 (2001)


Article DOI: 10.1021/jm000503f
BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50107182
PNG
(3-[3-Chloro-4-(2-methoxy-phenylsulfanyl)-phenyl]-1...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)cc1Cl
Show InChI InChI=1S/C20H20ClNO3S/c1-24-17-4-2-3-5-19(17)26-18-8-6-15(14-16(18)21)7-9-20(23)22-10-12-25-13-11-22/h2-9,14H,10-13H2,1H3/b9-7+
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n/an/a 40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (6-100)


J Med Chem 44: 4393-403 (2001)


Article DOI: 10.1021/jm0103108
BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens)
BDBM50107182
PNG
(3-[3-Chloro-4-(2-methoxy-phenylsulfanyl)-phenyl]-1...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)cc1Cl
Show InChI InChI=1S/C20H20ClNO3S/c1-24-17-4-2-3-5-19(17)26-18-8-6-15(14-16(18)21)7-9-20(23)22-10-12-25-13-11-22/h2-9,14H,10-13H2,1H3/b9-7+
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n/an/a 150n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(130-170)


J Med Chem 44: 4393-403 (2001)


Article DOI: 10.1021/jm0103108
BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50098754
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(1H-indo...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3cc[nH]c3c2)c(Cl)c1
Show InChI InChI=1S/C23H22ClN3O2S/c1-16(28)26-10-12-27(13-11-26)23(29)7-3-17-2-6-22(20(24)14-17)30-19-5-4-18-8-9-25-21(18)15-19/h2-9,14-15,25H,10-13H2,1H3/b7-3+
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n/an/a 150n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


Article DOI: 10.1021/jm000503f
BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125195
PNG
((S)-2-(2-Bromo-benzoylamino)-3-(3H-imidazol-4-yl)-...)
Show SMILES OC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1Br
Show InChI InChI=1S/C13H12BrN3O3/c14-10-4-2-1-3-9(10)12(18)17-11(13(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
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n/an/a 750n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125195
PNG
((S)-2-(2-Bromo-benzoylamino)-3-(3H-imidazol-4-yl)-...)
Show SMILES OC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1Br
Show InChI InChI=1S/C13H12BrN3O3/c14-10-4-2-1-3-9(10)12(18)17-11(13(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
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n/an/a 750n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against association of LFA-1 with intercellular adhesion molecule 1


Bioorg Med Chem Lett 14: 2055-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.046
BindingDB Entry DOI: 10.7270/Q2T1532F
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125195
PNG
((S)-2-(2-Bromo-benzoylamino)-3-(3H-imidazol-4-yl)-...)
Show SMILES OC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1Br
Show InChI InChI=1S/C13H12BrN3O3/c14-10-4-2-1-3-9(10)12(18)17-11(13(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
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n/an/a 750n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction by ELISA


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125228
PNG
((S)-2-(2-Bromo-benzoylamino)-3-(1H-indol-3-yl)-pro...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br
Show InChI InChI=1S/C18H15BrN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)


Bioorg Med Chem Lett 13: 1015-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00084-2
BindingDB Entry DOI: 10.7270/Q2K35V6V
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125228
PNG
((S)-2-(2-Bromo-benzoylamino)-3-(1H-indol-3-yl)-pro...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br
Show InChI InChI=1S/C18H15BrN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against association of LFA-1 with intercellular adhesion molecule 1


Bioorg Med Chem Lett 14: 2055-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.046
BindingDB Entry DOI: 10.7270/Q2T1532F
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50125228
PNG
((S)-2-(2-Bromo-benzoylamino)-3-(1H-indol-3-yl)-pro...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br
Show InChI InChI=1S/C18H15BrN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction by ELISA


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50098758
PNG
(3-Chloro-4-(1-chloro-naphthalen-2-ylsulfanyl)-phen...)
Show SMILES Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1
Show InChI InChI=1S/C16H11Cl2NS/c17-13-9-11(19)6-8-14(13)20-15-7-5-10-3-1-2-4-12(10)16(15)18/h1-9H,19H2
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n/an/a 2.30E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


Article DOI: 10.1021/jm000503f
BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50033942
PNG
(5-Ethyl-1-[4-(3-trifluoromethyl-phenyl)-thiazol-2-...)
Show SMILES CCc1c(cnn1-c1nc(cs1)-c1cccc(c1)C(F)(F)F)C(=O)NCCCO
Show InChI InChI=1S/C19H19F3N4O2S/c1-2-16-14(17(28)23-7-4-8-27)10-24-26(16)18-25-15(11-29-18)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-11,27H,2,4,7-8H2,1H3,(H,23,28)
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n/an/a 3.00E+3n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HL-60 cell adhesion to purified ICAM-1 by LFA-1


J Med Chem 38: 1057-9 (1995)


Article DOI: 10.1021/jm00007a002
BindingDB Entry DOI: 10.7270/Q2DJ5DPP
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50033941
PNG
(5-Methyl-1-[4-(3-trifluoromethyl-phenyl)-thiazol-2...)
Show SMILES Cc1c(cnn1-c1nc(cs1)-c1cccc(c1)C(F)(F)F)C(=O)NCCCO
Show InChI InChI=1S/C18H17F3N4O2S/c1-11-14(16(27)22-6-3-7-26)9-23-25(11)17-24-15(10-28-17)12-4-2-5-13(8-12)18(19,20)21/h2,4-5,8-10,26H,3,6-7H2,1H3,(H,22,27)
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n/an/a 5.00E+3n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated HL60 cell adhesion to ICAM-1


J Med Chem 38: 1057-9 (1995)


Article DOI: 10.1021/jm00007a002
BindingDB Entry DOI: 10.7270/Q2DJ5DPP
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50033941
PNG
(5-Methyl-1-[4-(3-trifluoromethyl-phenyl)-thiazol-2...)
Show SMILES Cc1c(cnn1-c1nc(cs1)-c1cccc(c1)C(F)(F)F)C(=O)NCCCO
Show InChI InChI=1S/C18H17F3N4O2S/c1-11-14(16(27)22-6-3-7-26)9-23-25(11)17-24-15(10-28-17)12-4-2-5-13(8-12)18(19,20)21/h2,4-5,8-10,26H,3,6-7H2,1H3,(H,22,27)
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n/an/a 5.00E+3n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HL-60 cell adhesion to purified ICAM-1 by LFA-1


J Med Chem 38: 1057-9 (1995)


Article DOI: 10.1021/jm00007a002
BindingDB Entry DOI: 10.7270/Q2DJ5DPP
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50149211
PNG
((E)-1-(4-Acetyl-piperazin-1-yl)-3-(3-nitro-phenyl)...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H17N3O4/c1-12(19)16-7-9-17(10-8-16)15(20)6-5-13-3-2-4-14(11-13)18(21)22/h2-6,11H,7-10H2,1H3/b6-5+
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n/an/a 8.00E+4n/an/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Leukocyte function associated antigen 1 (LFA-1)


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50098763
PNG
(1-Methyl-1H-indole | CHEMBL19912)
Show SMILES Cn1ccc2ccccc12
Show InChI InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
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n/an/an/a 1.40E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


Article DOI: 10.1021/jm000503f
BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 3.00E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


Article DOI: 10.1021/jm000503f
BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50098751
PNG
(Benzo[1,2,5]thiadiazole | CHEMBL283327)
Show SMILES c1ccc2nsnc2c1
Show InChI InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
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n/an/an/a 8.00E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


Article DOI: 10.1021/jm000503f
BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50098766
PNG
(2,3-Dihydro-benzo[1,4]dioxine | CHEMBL19452)
Show SMILES C1COc2ccccc2O1
Show InChI InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
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n/an/an/a 1.00E+7n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant for Leukocyte function associated antigen 1 (LFA-1)


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50154484
PNG
(3-Benzyl-1-(3,5-dichloro-phenyl)-3-methyl-1,3-dihy...)
Show SMILES CC1(Cc2ccccc2)C(=O)N(c2ccccc12)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H17Cl2NO/c1-22(14-15-7-3-2-4-8-15)19-9-5-6-10-20(19)25(21(22)26)18-12-16(23)11-17(24)13-18/h2-13H,14H2,1H3
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n/an/an/a 760n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay


J Med Chem 47: 5356-66 (2004)


Article DOI: 10.1021/jm049657b
BindingDB Entry DOI: 10.7270/Q2B857MB
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50098766
PNG
(2,3-Dihydro-benzo[1,4]dioxine | CHEMBL19452)
Show SMILES C1COc2ccccc2O1
Show InChI InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
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n/an/an/a 1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


Article DOI: 10.1021/jm000503f
BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 3.00E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine kinase


J Med Chem 43: 4781-6 (2000)


Article DOI: 10.1021/jm000373a
BindingDB Entry DOI: 10.7270/Q289154F
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 3.00E+5n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant for Leukocyte function associated antigen 1 (LFA-1)


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Lysozyme(L99A)


(Enterobacteria phage T4)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 2.90E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trp Aprorepressor


(Escherichia coli (strain K12))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 2.51E+4n/an/an/an/an/a



University of Chicago



Assay Description
Binding assay of L-trptophan and analogues to trp aporepressor


J Biol Chem 262: 4922-7 (1987)


BindingDB Entry DOI: 10.7270/Q25T3J3J
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 3.00E+6n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant against adenosine kinase


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM36284
JPEG
BDBM50094702
JPEG
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-33.2n/an/a5.83725



University of Cambridge





J Phys Chem B 114: 8606-15 (2010)

BDBM36284
JPEG
BDBM50094702
JPEG
PC cid
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PDB
-30.110.9-415.26725



University of Cambridge





Chemistry 16: 13716-22 (2010)