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Compile Data Set for Download or QSAR

Found 325 hits Enz. Inhib. hit(s) with Target = 'Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha'   
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
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50333919
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)o1
Show InChI InChI=1S/C27H22Cl2N2O8S/c1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/t20-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386338
PNG
(CHEMBL2048036)
Show SMILES CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C30H26Cl2N2O7S/c1-2-42(39,40)21-5-3-4-17(12-21)13-24(30(37)38)33-28(35)26-23(31)14-20-16-34(10-8-22(20)27(26)32)29(36)19-7-6-18-9-11-41-25(18)15-19/h3-7,9,11-12,14-15,24H,2,8,10,13,16H2,1H3,(H,33,35)(H,37,38)/t24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386328
PNG
(CHEMBL2048025)
Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)c1
Show InChI InChI=1S/C27H23Cl3N2O6S/c1-39(37,38)19-4-2-3-15(11-19)12-22(27(35)36)31-25(33)23-21(29)13-17-14-32(10-9-20(17)24(23)30)26(34)16-5-7-18(28)8-6-16/h2-8,11,13,22H,9-10,12,14H2,1H3,(H,31,33)(H,35,36)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50199036
PNG
(4-[(5S,9R)-3-(3,5-dichloro-phenyl)-1-methyl-2,4-di...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)C(=O)c1ccc2ncccc2c1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C30H21Cl2N5O3/c1-35-29(40)37(24-13-22(31)12-23(32)14-24)28(39)30(35)17-36(16-25(30)19-6-4-18(15-33)5-7-19)27(38)21-8-9-26-20(11-21)3-2-10-34-26/h2-14,25H,16-17H2,1H3/t25-,30+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386325
PNG
(CHEMBL2048402)
Show SMILES NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C28H23Cl2N3O7S/c29-21-12-18-14-33(27(35)17-5-4-16-7-9-40-23(16)13-17)8-6-20(18)25(30)24(21)26(34)32-22(28(36)37)11-15-2-1-3-19(10-15)41(31,38)39/h1-5,7,9-10,12-13,22H,6,8,11,14H2,(H,32,34)(H,36,37)(H2,31,38,39)/t22-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099130
PNG
(1-[2-(2,3-Dichloro-4-{2-[3-(2-oxo-pyrrolidin-1-yl)...)
Show SMILES OC(=O)C1CCCN(C1)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
Show InChI InChI=1S/C29H33Cl2N3O4S/c30-26-19(20-16-21(20)28(36)32-12-5-15-33-13-4-9-25(33)35)10-11-24(27(26)31)39-23-8-2-1-7-22(23)34-14-3-6-18(17-34)29(37)38/h1-2,7-8,10-11,18,20-21H,3-6,9,12-17H2,(H,32,36)(H,37,38)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50199031
PNG
(4-[(5S,9R)-3-(3,5-dichloro-phenyl)-1-methyl-2,4-di...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(Cc2ccc3ncccc3c2)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C30H23Cl2N5O2/c1-35-29(39)37(25-13-23(31)12-24(32)14-25)28(38)30(35)18-36(17-26(30)21-7-4-19(15-33)5-8-21)16-20-6-9-27-22(11-20)3-2-10-34-27/h2-14,26H,16-18H2,1H3/t26-,30+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099129
PNG
(2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)-phe...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
Show InChI InChI=1S/C26H30Cl2N2O2S/c1-16(2)17-7-3-4-8-21(17)33-22-11-10-18(24(27)25(22)28)19-15-20(19)26(32)29-12-6-14-30-13-5-9-23(30)31/h3-4,7-8,10-11,16,19-20H,5-6,9,12-15H2,1-2H3,(H,29,32)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386326
PNG
(CHEMBL2048024)
Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)o1
Show InChI InChI=1S/C25H21Cl3N2O7S/c1-38(35,36)20-7-6-16(37-20)11-19(25(33)34)29-23(31)21-18(27)10-14-12-30(9-8-17(14)22(21)28)24(32)13-2-4-15(26)5-3-13/h2-7,10,19H,8-9,11-12H2,1H3,(H,29,31)(H,33,34)/t19-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099134
PNG
(1-{2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)-...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCC(C2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C25H27Cl2NO3S/c1-14(2)16-7-3-4-8-20(16)32-21-10-9-17(22(26)23(21)27)18-12-19(18)24(29)28-11-5-6-15(13-28)25(30)31/h3-4,7-10,14-15,18-19H,5-6,11-13H2,1-2H3,(H,30,31)
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099132
PNG
(4-({2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCC(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C23H25Cl2NO3S/c1-13(2)14-6-3-4-7-18(14)30-19-10-9-15(21(24)22(19)25)16-12-17(16)23(29)26-11-5-8-20(27)28/h3-4,6-7,9-10,13,16-17H,5,8,11-12H2,1-2H3,(H,26,29)(H,27,28)
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n/an/a 7n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099129
PNG
(2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)-phe...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
Show InChI InChI=1S/C26H30Cl2N2O2S/c1-16(2)17-7-3-4-8-21(17)33-22-11-10-18(24(27)25(22)28)19-15-20(19)26(32)29-12-6-14-30-13-5-9-23(30)31/h3-4,7-8,10-11,16,19-20H,5-6,9,12-15H2,1-2H3,(H,29,32)
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n/an/a 7n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099140
PNG
(3-({2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCC(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C22H23Cl2NO3S/c1-12(2)13-5-3-4-6-17(13)29-18-8-7-14(20(23)21(18)24)15-11-16(15)22(28)25-10-9-19(26)27/h3-8,12,15-16H,9-11H2,1-2H3,(H,25,28)(H,26,27)
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n/an/a 8n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50199037
PNG
(4-[(5S,9R)-3-(3,5-dichloro-phenyl)-1-methyl-2,4-di...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CNCC1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H16Cl2N4O2/c1-25-19(28)26(16-7-14(21)6-15(22)8-16)18(27)20(25)11-24-10-17(20)13-4-2-12(9-23)3-5-13/h2-8,17,24H,10-11H2,1H3/t17?,20-/m1/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386331
PNG
(CHEMBL2048028)
Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099135
PNG
(1-{2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)-...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCC(CC2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C25H27Cl2NO3S/c1-14(2)16-5-3-4-6-20(16)32-21-8-7-17(22(26)23(21)27)18-13-19(18)24(29)28-11-9-15(10-12-28)25(30)31/h3-8,14-15,18-19H,9-13H2,1-2H3,(H,30,31)
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n/an/a 9n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386327
PNG
(CHEMBL2048023)
Show SMILES CC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)c1
Show InChI InChI=1S/C29H27Cl3N2O4/c1-16(2)19-5-3-4-17(12-19)13-24(29(37)38)33-27(35)25-23(31)14-20-15-34(11-10-22(20)26(25)32)28(36)18-6-8-21(30)9-7-18/h3-9,12,14,16,24H,10-11,13,15H2,1-2H3,(H,33,35)(H,37,38)/t24-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386341
PNG
(CHEMBL2048404)
Show SMILES CN(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C30H27Cl2N3O7S/c1-34(2)43(40,41)21-5-3-4-17(12-21)13-24(30(38)39)33-28(36)26-23(31)14-20-16-35(10-8-22(20)27(26)32)29(37)19-7-6-18-9-11-42-25(18)15-19/h3-7,9,11-12,14-15,24H,8,10,13,16H2,1-2H3,(H,33,36)(H,38,39)/t24-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099130
PNG
(1-[2-(2,3-Dichloro-4-{2-[3-(2-oxo-pyrrolidin-1-yl)...)
Show SMILES OC(=O)C1CCCN(C1)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
Show InChI InChI=1S/C29H33Cl2N3O4S/c30-26-19(20-16-21(20)28(36)32-12-5-15-33-13-4-9-25(33)35)10-11-24(27(26)31)39-23-8-2-1-7-22(23)34-14-3-6-18(17-34)29(37)38/h1-2,7-8,10-11,18,20-21H,3-6,9,12-17H2,(H,32,36)(H,37,38)
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n/an/a 10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386324
PNG
(CHEMBL2048033)
Show SMILES CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C29H23Cl2FN2O7S/c1-42(39,40)20-9-15(8-19(32)13-20)10-23(29(37)38)33-27(35)25-22(30)11-18-14-34(6-4-21(18)26(25)31)28(36)17-3-2-16-5-7-41-24(16)12-17/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386334
PNG
(CHEMBL2048031)
Show SMILES CS(=O)(=O)c1cc(Cl)cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C29H23Cl3N2O7S/c1-42(39,40)20-9-15(8-19(30)13-20)10-23(29(37)38)33-27(35)25-22(31)11-18-14-34(6-4-21(18)26(25)32)28(36)17-3-2-16-5-7-41-24(16)12-17/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386344
PNG
(CHEMBL2048407)
Show SMILES C[C@@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C30H26Cl2N2O6/c1-16(35)19-4-2-3-17(11-19)12-24(30(38)39)33-28(36)26-23(31)13-21-15-34(9-7-22(21)27(26)32)29(37)20-6-5-18-8-10-40-25(18)14-20/h2-6,8,10-11,13-14,16,24,35H,7,9,12,15H2,1H3,(H,33,36)(H,38,39)/t16-,24+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50199030
PNG
(4-[(5S,9R)-9-(4-cyano-phenyl)-3-(3,5-dichloro-phen...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)S(=O)(=O)c1ccc(cc1)C(O)=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H20Cl2N4O6S/c1-31-26(37)33(21-11-19(28)10-20(29)12-21)25(36)27(31)15-32(14-23(27)17-4-2-16(13-30)3-5-17)40(38,39)22-8-6-18(7-9-22)24(34)35/h2-12,23H,14-15H2,1H3,(H,34,35)/t23-,27+/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386343
PNG
(CHEMBL2048406)
Show SMILES CC(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C30H24Cl2N2O6/c1-16(35)19-4-2-3-17(11-19)12-24(30(38)39)33-28(36)26-23(31)13-21-15-34(9-7-22(21)27(26)32)29(37)20-6-5-18-8-10-40-25(18)14-20/h2-6,8,10-11,13-14,24H,7,9,12,15H2,1H3,(H,33,36)(H,38,39)/t24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099141
PNG
(({2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)-p...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCC(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C21H21Cl2NO3S/c1-11(2)12-5-3-4-6-16(12)28-17-8-7-13(19(22)20(17)23)14-9-15(14)21(27)24-10-18(25)26/h3-8,11,14-15H,9-10H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 12n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386340
PNG
(CHEMBL2048403)
Show SMILES CNS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C29H25Cl2N3O7S/c1-32-42(39,40)20-4-2-3-16(11-20)12-23(29(37)38)33-27(35)25-22(30)13-19-15-34(9-7-21(19)26(25)31)28(36)18-6-5-17-8-10-41-24(17)14-18/h2-6,8,10-11,13-14,23,32H,7,9,12,15H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099128
PNG
(1-{2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)-...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCCC2C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C25H27Cl2NO3S/c1-14(2)15-7-3-4-9-20(15)32-21-11-10-16(22(26)23(21)27)17-13-18(17)24(29)28-12-6-5-8-19(28)25(30)31/h3-4,7,9-11,14,17-19H,5-6,8,12-13H2,1-2H3,(H,30,31)
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n/an/a 13n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386345
PNG
(CHEMBL2048408)
Show SMILES C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C30H26Cl2N2O6/c1-16(35)19-4-2-3-17(11-19)12-24(30(38)39)33-28(36)26-23(31)13-21-15-34(9-7-22(21)27(26)32)29(37)20-6-5-18-8-10-40-25(18)14-20/h2-6,8,10-11,13-14,16,24,35H,7,9,12,15H2,1H3,(H,33,36)(H,38,39)/t16-,24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50199035
PNG
(4-[(5S,9R)-3-(3,5-dichloro-phenyl)-7-isobutyl-1-me...)
Show SMILES CC(C)CN1C[C@@H](c2ccc(cc2)C#N)[C@@]2(C1)N(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C24H24Cl2N4O2/c1-15(2)12-29-13-21(17-6-4-16(11-27)5-7-17)24(14-29)22(31)30(23(32)28(24)3)20-9-18(25)8-19(26)10-20/h4-10,15,21H,12-14H2,1-3H3/t21-,24+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099130
PNG
(1-[2-(2,3-Dichloro-4-{2-[3-(2-oxo-pyrrolidin-1-yl)...)
Show SMILES OC(=O)C1CCCN(C1)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
Show InChI InChI=1S/C29H33Cl2N3O4S/c30-26-19(20-16-21(20)28(36)32-12-5-15-33-13-4-9-25(33)35)10-11-24(27(26)31)39-23-8-2-1-7-22(23)34-14-3-6-18(17-34)29(37)38/h1-2,7-8,10-11,18,20-21H,3-6,9,12-17H2,(H,32,36)(H,37,38)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099142
PNG
(2-[4-(2-Morpholin-4-yl-phenylsulfanyl)-3-trifluoro...)
Show SMILES FC(F)(F)c1cc(ccc1Sc1ccccc1N1CCOCC1)C1CC1C(=O)NCCCN1CCCC1=O
Show InChI InChI=1S/C28H32F3N3O3S/c29-28(30,31)22-17-19(20-18-21(20)27(36)32-10-4-12-34-11-3-7-26(34)35)8-9-24(22)38-25-6-2-1-5-23(25)33-13-15-37-16-14-33/h1-2,5-6,8-9,17,20-21H,3-4,7,10-16,18H2,(H,32,36)
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n/an/a 15n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50199039
PNG
(4-[(5S,9R)-7-benzyl-3-(3,5-dichloro-phenyl)-1-meth...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(Cc2ccccc2)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H22Cl2N4O2/c1-31-26(35)33(23-12-21(28)11-22(29)13-23)25(34)27(31)17-32(15-19-5-3-2-4-6-19)16-24(27)20-9-7-18(14-30)8-10-20/h2-13,24H,15-17H2,1H3/t24-,27+/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099134
PNG
(1-{2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)-...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCC(C2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C25H27Cl2NO3S/c1-14(2)16-7-3-4-8-20(16)32-21-10-9-17(22(26)23(21)27)18-12-19(18)24(29)28-11-5-6-15(13-28)25(30)31/h3-4,7-10,14-15,18-19H,5-6,11-13H2,1-2H3,(H,30,31)
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n/an/a 17n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50103304
PNG
(3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C=CC(=O)N2CCOC(C2)c2nnn[nH]2)cc1[N+]([O-])=O
Show InChI InChI=1S/C23H24N6O4S/c1-15(2)17-5-3-4-6-20(17)34-21-9-7-16(13-18(21)29(31)32)8-10-22(30)28-11-12-33-19(14-28)23-24-26-27-25-23/h3-10,13,15,19H,11-12,14H2,1-2H3,(H,24,25,26,27)
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n/an/a 20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)


J Med Chem 44: 2913-20 (2001)


Article DOI: 10.1021/jm010059w
BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50199033
PNG
(5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(Cc2cc(cs2)C(O)=O)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099135
PNG
(1-{2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)-...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCC(CC2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C25H27Cl2NO3S/c1-14(2)16-5-3-4-6-20(16)32-21-8-7-17(22(26)23(21)27)18-13-19(18)24(29)28-11-9-15(10-12-28)25(30)31/h3-8,14-15,18-19H,9-13H2,1-2H3,(H,30,31)
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n/an/a 21n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50199033
PNG
(5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(Cc2cc(cs2)C(O)=O)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50103296
PNG
(1-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfanyl...)
Show SMILES OC(=O)C1CCCN(C1)C(=O)\C=C\c1ccc(Sc2ccc3OCCOc3c2)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H22F3NO5S/c25-24(26,27)18-12-15(4-8-22(29)28-9-1-2-16(14-28)23(30)31)3-7-21(18)34-17-5-6-19-20(13-17)33-11-10-32-19/h3-8,12-13,16H,1-2,9-11,14H2,(H,30,31)/b8-4+
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n/an/a 25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)


J Med Chem 44: 2913-20 (2001)


Article DOI: 10.1021/jm010059w
BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50103302
PNG
(4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES CNC(=O)N1CCN(CC1)C(=O)C=Cc1ccc(Sc2ccccc2C(C)C)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H28N4O4S/c1-17(2)19-6-4-5-7-21(19)33-22-10-8-18(16-20(22)28(31)32)9-11-23(29)26-12-14-27(15-13-26)24(30)25-3/h4-11,16-17H,12-15H2,1-3H3,(H,25,30)
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n/an/a 25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)


J Med Chem 44: 2913-20 (2001)


Article DOI: 10.1021/jm010059w
BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099132
PNG
(4-({2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)...)
Show SMILES CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCC(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C23H25Cl2NO3S/c1-13(2)14-6-3-4-7-18(14)30-19-10-9-15(21(24)22(19)25)16-12-17(16)23(29)26-11-5-8-20(27)28/h3-4,6-7,9-10,13,16-17H,5,8,11-12H2,1-2H3,(H,26,29)(H,27,28)
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n/an/a 26n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099130
PNG
(1-[2-(2,3-Dichloro-4-{2-[3-(2-oxo-pyrrolidin-1-yl)...)
Show SMILES OC(=O)C1CCCN(C1)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
Show InChI InChI=1S/C29H33Cl2N3O4S/c30-26-19(20-16-21(20)28(36)32-12-5-15-33-13-4-9-25(33)35)10-11-24(27(26)31)39-23-8-2-1-7-22(23)34-14-3-6-18(17-34)29(37)38/h1-2,7-8,10-11,18,20-21H,3-6,9,12-17H2,(H,32,36)(H,37,38)
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n/an/a 27n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099130
PNG
(1-[2-(2,3-Dichloro-4-{2-[3-(2-oxo-pyrrolidin-1-yl)...)
Show SMILES OC(=O)C1CCCN(C1)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
Show InChI InChI=1S/C29H33Cl2N3O4S/c30-26-19(20-16-21(20)28(36)32-12-5-15-33-13-4-9-25(33)35)10-11-24(27(26)31)39-23-8-2-1-7-22(23)34-14-3-6-18(17-34)29(37)38/h1-2,7-8,10-11,18,20-21H,3-6,9,12-17H2,(H,32,36)(H,37,38)
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n/an/a 29n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50199038
PNG
(4-[(5S,9R)-9-(4-cyano-phenyl)-3-(3,5-dichloro-phen...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(CCCC(O)=O)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C24H22Cl2N4O4/c1-28-23(34)30(19-10-17(25)9-18(26)11-19)22(33)24(28)14-29(8-2-3-21(31)32)13-20(24)16-6-4-15(12-27)5-7-16/h4-7,9-11,20H,2-3,8,13-14H2,1H3,(H,31,32)/t20-,24+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50103295
PNG
(1-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfanyl...)
Show SMILES OC(=O)C1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3OCCOc3c2)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H22F3NO5S/c25-24(26,27)18-13-15(2-6-22(29)28-9-7-16(8-10-28)23(30)31)1-5-21(18)34-17-3-4-19-20(14-17)33-12-11-32-19/h1-6,13-14,16H,7-12H2,(H,30,31)/b6-2+
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n/an/a 30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)


J Med Chem 44: 2913-20 (2001)


Article DOI: 10.1021/jm010059w
BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50103305
PNG
(1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCCC(C2)C(O)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C24H26N2O5S/c1-16(2)19-7-3-4-8-21(19)32-22-11-9-17(14-20(22)26(30)31)10-12-23(27)25-13-5-6-18(15-25)24(28)29/h3-4,7-12,14,16,18H,5-6,13,15H2,1-2H3,(H,28,29)/b12-10+
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n/an/a 30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)


J Med Chem 44: 2913-20 (2001)


Article DOI: 10.1021/jm010059w
BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50103288
PNG
(1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-pheny...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(CC2)C(O)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C24H26N2O5S/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)26(30)31)8-10-23(27)25-13-11-18(12-14-25)24(28)29/h3-10,15-16,18H,11-14H2,1-2H3,(H,28,29)/b10-8+
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n/an/a 31n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to antagonise the Leukocyte function-associated Antigen-1/ Intracellular Adhesion molecule-1 interaction (LFA-1/ICAM-1)


J Med Chem 44: 2913-20 (2001)


Article DOI: 10.1021/jm010059w
BindingDB Entry DOI: 10.7270/Q2PZ5831
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099130
PNG
(1-[2-(2,3-Dichloro-4-{2-[3-(2-oxo-pyrrolidin-1-yl)...)
Show SMILES OC(=O)C1CCCN(C1)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
Show InChI InChI=1S/C29H33Cl2N3O4S/c30-26-19(20-16-21(20)28(36)32-12-5-15-33-13-4-9-25(33)35)10-11-24(27(26)31)39-23-8-2-1-7-22(23)34-14-3-6-18(17-34)29(37)38/h1-2,7-8,10-11,18,20-21H,3-6,9,12-17H2,(H,32,36)(H,37,38)
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n/an/a 31n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099131
PNG
(2-[4-(2-Pyrrolidin-1-yl-phenylsulfanyl)-3-trifluor...)
Show SMILES FC(F)(F)c1cc(ccc1Sc1ccccc1N1CCCC1)C1CC1C(=O)NCCCN1CCCC1=O
Show InChI InChI=1S/C28H32F3N3O2S/c29-28(30,31)22-17-19(20-18-21(20)27(36)32-12-6-16-34-15-5-9-26(34)35)10-11-24(22)37-25-8-2-1-7-23(25)33-13-3-4-14-33/h1-2,7-8,10-11,17,20-21H,3-6,9,12-16,18H2,(H,32,36)
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n/an/a 32n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50386336
PNG
(CHEMBL2048034)
Show SMILES CS(=O)(=O)c1cncc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1
Show InChI InChI=1S/C28H23Cl2N3O7S/c1-41(38,39)19-8-15(12-31-13-19)9-22(28(36)37)32-26(34)24-21(29)10-18-14-33(6-4-20(18)25(24)30)27(35)17-3-2-16-5-7-40-23(16)11-17/h2-3,5,7-8,10-13,22H,4,6,9,14H2,1H3,(H,32,34)(H,36,37)/t22-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50099130
PNG
(1-[2-(2,3-Dichloro-4-{2-[3-(2-oxo-pyrrolidin-1-yl)...)
Show SMILES OC(=O)C1CCCN(C1)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
Show InChI InChI=1S/C29H33Cl2N3O4S/c30-26-19(20-16-21(20)28(36)32-12-5-15-33-13-4-9-25(33)35)10-11-24(27(26)31)39-23-8-2-1-7-22(23)34-14-3-6-18(17-34)29(37)38/h1-2,7-8,10-11,18,20-21H,3-6,9,12-17H2,(H,32,36)(H,37,38)
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n/an/a 33n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) ...


Bioorg Med Chem Lett 11: 973-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00105-6
BindingDB Entry DOI: 10.7270/Q24T6HN4
More data for this
Ligand-Target Pair
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