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Compile Data Set for Download or QSAR

Found 2908 hits with Last Name = 'gardner' and Initial = 'mf'   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423687
PNG
(CHEMBL569442)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N(CC(F)(F)F)C1CCC1
Show InChI InChI=1S/C33H31Cl2F3N6O6S/c34-25-15-40-16-26(35)29(25)31(46)41-21-9-7-19(8-10-21)12-27(32(47)48)42-30(45)28-13-23(43(18-33(36,37)38)22-4-2-5-22)17-44(28)51(49,50)24-6-1-3-20(11-24)14-39/h1,3,6-11,15-16,22-23,27-28H,2,4-5,12-13,17-18H2,(H,41,46)(H,42,45)(H,47,48)/t23-,27+,28+/m1/s1
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n/an/a 0.0200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128319
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H22Cl4N4O6S/c27-15-9-16(28)11-18(10-15)41(39,40)34-7-1-2-22(34)24(35)33-21(26(37)38)8-14-3-5-17(6-4-14)32-25(36)23-19(29)12-31-13-20(23)30/h3-6,9-13,21-22H,1-2,7-8H2,(H,32,36)(H,33,35)(H,37,38)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay


Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423695
PNG
(CHEMBL566154 | MK-0617)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC(F)(F)C1
Show InChI InChI=1S/C32H30Cl2F2N6O6S/c33-24-15-38-16-25(34)28(24)30(44)39-21-7-5-19(6-8-21)12-26(31(45)46)40-29(43)27-13-22(41-10-2-9-32(35,36)18-41)17-42(27)49(47,48)23-4-1-3-20(11-23)14-37/h1,3-8,11,15-16,22,26-27H,2,9-10,12-13,17-18H2,(H,39,44)(H,40,43)(H,45,46)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423695
PNG
(CHEMBL566154 | MK-0617)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC(F)(F)C1
Show InChI InChI=1S/C32H30Cl2F2N6O6S/c33-24-15-38-16-25(34)28(24)30(44)39-21-7-5-19(6-8-21)12-26(31(45)46)40-29(43)27-13-22(41-10-2-9-32(35,36)18-41)17-42(27)49(47,48)23-4-1-3-20(11-23)14-37/h1,3-8,11,15-16,22,26-27H,2,9-10,12-13,17-18H2,(H,39,44)(H,40,43)(H,45,46)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing activating Mn2+ by competitive binding assay


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423695
PNG
(CHEMBL566154 | MK-0617)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC(F)(F)C1
Show InChI InChI=1S/C32H30Cl2F2N6O6S/c33-24-15-38-16-25(34)28(24)30(44)39-21-7-5-19(6-8-21)12-26(31(45)46)40-29(43)27-13-22(41-10-2-9-32(35,36)18-41)17-42(27)49(47,48)23-4-1-3-20(11-23)14-37/h1,3-8,11,15-16,22,26-27H,2,9-10,12-13,17-18H2,(H,39,44)(H,40,43)(H,45,46)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA4 in human whole blood


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309084
PNG
((S)-2-((2S,4R)-4-(1H-benzo[d]imidazol-1-yl)-1-(3-c...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cnc2ccccc12
Show InChI InChI=1S/C34H27Cl2N7O6S/c35-25-16-38-17-26(36)31(25)33(45)40-22-10-8-20(9-11-22)13-28(34(46)47)41-32(44)30-14-23(42-19-39-27-6-1-2-7-29(27)42)18-43(30)50(48,49)24-5-3-4-21(12-24)15-37/h1-12,16-17,19,23,28,30H,13-14,18H2,(H,40,45)(H,41,44)(H,46,47)/t23-,28+,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309081
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(2H-tet...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1ncnn1
Show InChI InChI=1S/C28H23Cl2N9O6S/c29-21-12-32-13-22(30)25(21)27(41)35-18-6-4-16(5-7-18)9-23(28(42)43)36-26(40)24-10-19(39-34-15-33-37-39)14-38(24)46(44,45)20-3-1-2-17(8-20)11-31/h1-8,12-13,15,19,23-24H,9-10,14H2,(H,35,41)(H,36,40)(H,42,43)/t19-,23+,24+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423692
PNG
(CHEMBL569443)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC(F)(F)C1
Show InChI InChI=1S/C31H28Cl2F2N6O6S/c32-23-14-37-15-24(33)27(23)29(43)38-20-6-4-18(5-7-20)11-25(30(44)45)39-28(42)26-12-21(40-9-8-31(34,35)17-40)16-41(26)48(46,47)22-3-1-2-19(10-22)13-36/h1-7,10,14-15,21,25-26H,8-9,11-12,16-17H2,(H,38,43)(H,39,42)(H,44,45)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50309087
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(piperi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCC1
Show InChI InChI=1S/C32H32Cl2N6O6S/c33-25-17-36-18-26(34)29(25)31(42)37-22-9-7-20(8-10-22)14-27(32(43)44)38-30(41)28-15-23(39-11-2-1-3-12-39)19-40(28)47(45,46)24-6-4-5-21(13-24)16-35/h4-10,13,17-18,23,27-28H,1-3,11-12,14-15,19H2,(H,37,42)(H,38,41)(H,43,44)/t23-,27+,28+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309087
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(piperi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCC1
Show InChI InChI=1S/C32H32Cl2N6O6S/c33-25-17-36-18-26(34)29(25)31(42)37-22-9-7-20(8-10-22)14-27(32(43)44)38-30(41)28-15-23(39-11-2-1-3-12-39)19-40(28)47(45,46)24-6-4-5-21(13-24)16-35/h4-10,13,17-18,23,27-28H,1-3,11-12,14-15,19H2,(H,37,42)(H,38,41)(H,43,44)/t23-,27+,28+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309092
PNG
(2-(1-(1-(3-cyanophenylsulfonyl)-4-(2-methylpiperid...)
Show SMILES CC1CCCCN1C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-5-2-3-12-40(20)24-15-29(41(19-24)48(46,47)25-7-4-6-22(13-25)16-36)31(42)39-28(33(44)45)14-21-8-10-23(11-9-21)38-32(43)30-26(34)17-37-18-27(30)35/h4,6-11,13,17-18,20,24,28-29H,2-3,5,12,14-15,19H2,1H3,(H,38,43)(H,39,42)(H,44,45)
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309092
PNG
(2-(1-(1-(3-cyanophenylsulfonyl)-4-(2-methylpiperid...)
Show SMILES CC1CCCCN1C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-5-2-3-12-40(20)24-15-29(41(19-24)48(46,47)25-7-4-6-22(13-25)16-36)31(42)39-28(33(44)45)14-21-8-10-23(11-9-21)38-32(43)30-26(34)17-37-18-27(30)35/h4,6-11,13,17-18,20,24,28-29H,2-3,5,12,14-15,19H2,1H3,(H,38,43)(H,39,42)(H,44,45)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309087
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(piperi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCC1
Show InChI InChI=1S/C32H32Cl2N6O6S/c33-25-17-36-18-26(34)29(25)31(42)37-22-9-7-20(8-10-22)14-27(32(43)44)38-30(41)28-15-23(39-11-2-1-3-12-39)19-40(28)47(45,46)24-6-4-5-21(13-24)16-35/h4-10,13,17-18,23,27-28H,1-3,11-12,14-15,19H2,(H,37,42)(H,38,41)(H,43,44)/t23-,27+,28+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423690
PNG
(CHEMBL569276)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CC[C@@H](F)C1
Show InChI InChI=1S/C31H29Cl2FN6O6S/c32-24-14-36-15-25(33)28(24)30(42)37-21-6-4-18(5-7-21)11-26(31(43)44)38-29(41)27-12-22(39-9-8-20(34)16-39)17-40(27)47(45,46)23-3-1-2-19(10-23)13-35/h1-7,10,14-15,20,22,26-27H,8-9,11-12,16-17H2,(H,37,42)(H,38,41)(H,43,44)/t20-,22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309090
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-morphol...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCOCC1
Show InChI InChI=1S/C31H30Cl2N6O7S/c32-24-16-35-17-25(33)28(24)30(41)36-21-6-4-19(5-7-21)13-26(31(42)43)37-29(40)27-14-22(38-8-10-46-11-9-38)18-39(27)47(44,45)23-3-1-2-20(12-23)15-34/h1-7,12,16-17,22,26-27H,8-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309091
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-thiomor...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCSCC1
Show InChI InChI=1S/C31H30Cl2N6O6S2/c32-24-16-35-17-25(33)28(24)30(41)36-21-6-4-19(5-7-21)13-26(31(42)43)37-29(40)27-14-22(38-8-10-46-11-9-38)18-39(27)47(44,45)23-3-1-2-20(12-23)15-34/h1-7,12,16-17,22,26-27H,8-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309093
PNG
(2-(1-(3-cyanophenylsulfonyl)-4-(3-methylpiperidin-...)
Show SMILES CC1CCCN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-4-3-11-40(18-20)24-14-29(41(19-24)48(46,47)25-6-2-5-22(12-25)15-36)31(42)39-28(33(44)45)13-21-7-9-23(10-8-21)38-32(43)30-26(34)16-37-17-27(30)35/h2,5-10,12,16-17,20,24,28-29H,3-4,11,13-14,18-19H2,1H3,(H,38,43)(H,39,42)(H,44,45)
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309093
PNG
(2-(1-(3-cyanophenylsulfonyl)-4-(3-methylpiperidin-...)
Show SMILES CC1CCCN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-4-3-11-40(18-20)24-14-29(41(19-24)48(46,47)25-6-2-5-22(12-25)15-36)31(42)39-28(33(44)45)13-21-7-9-23(10-8-21)38-32(43)30-26(34)16-37-17-27(30)35/h2,5-10,12,16-17,20,24,28-29H,3-4,11,13-14,18-19H2,1H3,(H,38,43)(H,39,42)(H,44,45)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309091
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-thiomor...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCSCC1
Show InChI InChI=1S/C31H30Cl2N6O6S2/c32-24-16-35-17-25(33)28(24)30(41)36-21-6-4-19(5-7-21)13-26(31(42)43)37-29(40)27-14-22(38-8-10-46-11-9-38)18-39(27)47(44,45)23-3-1-2-20(12-23)15-34/h1-7,12,16-17,22,26-27H,8-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309090
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-morphol...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCOCC1
Show InChI InChI=1S/C31H30Cl2N6O7S/c32-24-16-35-17-25(33)28(24)30(41)36-21-6-4-19(5-7-21)13-26(31(42)43)37-29(40)27-14-22(38-8-10-46-11-9-38)18-39(27)47(44,45)23-3-1-2-20(12-23)15-34/h1-7,12,16-17,22,26-27H,8-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309095
PNG
(2-(1-(3-cyanophenylsulfonyl)-4-(3,5-dimethylpiperi...)
Show SMILES CC1CC(C)CN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H36Cl2N6O6S/c1-20-10-21(2)18-41(17-20)25-13-30(42(19-25)49(47,48)26-5-3-4-23(11-26)14-37)32(43)40-29(34(45)46)12-22-6-8-24(9-7-22)39-33(44)31-27(35)15-38-16-28(31)36/h3-9,11,15-16,20-21,25,29-30H,10,12-13,17-19H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309095
PNG
(2-(1-(3-cyanophenylsulfonyl)-4-(3,5-dimethylpiperi...)
Show SMILES CC1CC(C)CN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H36Cl2N6O6S/c1-20-10-21(2)18-41(17-20)25-13-30(42(19-25)49(47,48)26-5-3-4-23(11-26)14-37)32(43)40-29(34(45)46)12-22-6-8-24(9-7-22)39-33(44)31-27(35)15-38-16-28(31)36/h3-9,11,15-16,20-21,25,29-30H,10,12-13,17-19H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423686
PNG
(CHEMBL506044 | MK-0668)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)NC1CCC1
Show InChI InChI=1S/C31H30Cl2N6O6S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50309085
PNG
((S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenyls...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC1
Show InChI InChI=1S/C30H28Cl2N6O6S/c31-23-15-34-16-24(32)27(23)29(40)35-20-7-5-18(6-8-20)12-25(30(41)42)36-28(39)26-13-21(37-9-2-10-37)17-38(26)45(43,44)22-4-1-3-19(11-22)14-33/h1,3-8,11,15-16,21,25-26H,2,9-10,12-13,17H2,(H,35,40)(H,36,39)(H,41,42)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309086
PNG
((S)-2-((3'R,5'S)-1'-(3-cyanophenylsulfonyl)-1,3'-b...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC1
Show InChI InChI=1S/C31H30Cl2N6O6S/c32-24-16-35-17-25(33)28(24)30(41)36-21-8-6-19(7-9-21)13-26(31(42)43)37-29(40)27-14-22(38-10-1-2-11-38)18-39(27)46(44,45)23-5-3-4-20(12-23)15-34/h3-9,12,16-17,22,26-27H,1-2,10-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309096
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(3,3-di...)
Show SMILES CC1(C)CCCN(C1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H36Cl2N6O6S/c1-34(2)11-4-12-41(20-34)24-15-29(42(19-24)49(47,48)25-6-3-5-22(13-25)16-37)31(43)40-28(33(45)46)14-21-7-9-23(10-8-21)39-32(44)30-26(35)17-38-18-27(30)36/h3,5-10,13,17-18,24,28-29H,4,11-12,14-15,19-20H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)/t24-,28+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309086
PNG
((S)-2-((3'R,5'S)-1'-(3-cyanophenylsulfonyl)-1,3'-b...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC1
Show InChI InChI=1S/C31H30Cl2N6O6S/c32-24-16-35-17-25(33)28(24)30(41)36-21-8-6-19(7-9-21)13-26(31(42)43)37-29(40)27-14-22(38-10-1-2-11-38)18-39(27)46(44,45)23-5-3-4-20(12-23)15-34/h3-9,12,16-17,22,26-27H,1-2,10-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309094
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(4-meth...)
Show SMILES CC1CCN(CC1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-9-11-40(12-10-20)24-15-29(41(19-24)48(46,47)25-4-2-3-22(13-25)16-36)31(42)39-28(33(44)45)14-21-5-7-23(8-6-21)38-32(43)30-26(34)17-37-18-27(30)35/h2-8,13,17-18,20,24,28-29H,9-12,14-15,19H2,1H3,(H,38,43)(H,39,42)(H,44,45)/t24-,28+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309094
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(4-meth...)
Show SMILES CC1CCN(CC1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H34Cl2N6O6S/c1-20-9-11-40(12-10-20)24-15-29(41(19-24)48(46,47)25-4-2-3-22(13-25)16-36)31(42)39-28(33(44)45)14-21-5-7-23(8-6-21)38-32(43)30-26(34)17-37-18-27(30)35/h2-8,13,17-18,20,24,28-29H,9-12,14-15,19H2,1H3,(H,38,43)(H,39,42)(H,44,45)/t24-,28+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309096
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(3,3-di...)
Show SMILES CC1(C)CCCN(C1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H36Cl2N6O6S/c1-34(2)11-4-12-41(20-34)24-15-29(42(19-24)49(47,48)25-6-3-5-22(13-25)16-37)31(43)40-28(33(45)46)14-21-7-9-23(10-8-21)39-32(44)30-26(35)17-38-18-27(30)36/h3,5-10,13,17-18,24,28-29H,4,11-12,14-15,19-20H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)/t24-,28+,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423693
PNG
(CHEMBL567433)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC(F)C1
Show InChI InChI=1S/C32H31Cl2FN6O6S/c33-25-15-37-16-26(34)29(25)31(43)38-22-8-6-19(7-9-22)12-27(32(44)45)39-30(42)28-13-23(40-10-2-4-21(35)17-40)18-41(28)48(46,47)24-5-1-3-20(11-24)14-36/h1,3,5-9,11,15-16,21,23,27-28H,2,4,10,12-13,17-18H2,(H,38,43)(H,39,42)(H,44,45)/t21?,23-,27+,28+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423696
PNG
(CHEMBL569444)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC(F)(F)CC1
Show InChI InChI=1S/C32H30Cl2F2N6O6S/c33-24-16-38-17-25(34)28(24)30(44)39-21-6-4-19(5-7-21)13-26(31(45)46)40-29(43)27-14-22(41-10-8-32(35,36)9-11-41)18-42(27)49(47,48)23-3-1-2-20(12-23)15-37/h1-7,12,16-17,22,26-27H,8-11,13-14,18H2,(H,39,44)(H,40,43)(H,45,46)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309078
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-pyr...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cccn1
Show InChI InChI=1S/C30H25Cl2N7O6S/c31-23-15-34-16-24(32)27(23)29(41)36-20-7-5-18(6-8-20)12-25(30(42)43)37-28(40)26-13-21(38-10-2-9-35-38)17-39(26)46(44,45)22-4-1-3-19(11-22)14-33/h1-11,15-16,21,25-26H,12-13,17H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1
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n/an/a 0.220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50309086
PNG
((S)-2-((3'R,5'S)-1'-(3-cyanophenylsulfonyl)-1,3'-b...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC1
Show InChI InChI=1S/C31H30Cl2N6O6S/c32-24-16-35-17-25(33)28(24)30(41)36-21-8-6-19(7-9-21)13-26(31(42)43)37-29(40)27-14-22(38-10-1-2-11-38)18-39(27)46(44,45)23-5-3-4-20(12-23)15-34/h3-9,12,16-17,22,26-27H,1-2,10-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423691
PNG
(CHEMBL569302)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CC[C@H](F)C1
Show InChI InChI=1S/C31H29Cl2FN6O6S/c32-24-14-36-15-25(33)28(24)30(42)37-21-6-4-18(5-7-21)11-26(31(43)44)38-29(41)27-12-22(39-9-8-20(34)16-39)17-40(27)47(45,46)23-3-1-2-19(10-23)13-35/h1-7,10,14-15,20,22,26-27H,8-9,11-12,16-17H2,(H,37,42)(H,38,41)(H,43,44)/t20-,22+,26-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309082
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-ind...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1ncc2ccccc12
Show InChI InChI=1S/C34H27Cl2N7O6S/c35-26-17-38-18-27(36)31(26)33(45)40-23-10-8-20(9-11-23)13-28(34(46)47)41-32(44)30-14-24(43-29-7-2-1-5-22(29)16-39-43)19-42(30)50(48,49)25-6-3-4-21(12-25)15-37/h1-12,16-18,24,28,30H,13-14,19H2,(H,40,45)(H,41,44)(H,46,47)/t24-,28+,30+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309089
PNG
((S)-2-((2S,4R)-4-(azocan-1-yl)-1-(3-cyanophenylsul...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCCCC1
Show InChI InChI=1S/C34H36Cl2N6O6S/c35-27-19-38-20-28(36)31(27)33(44)39-24-11-9-22(10-12-24)16-29(34(45)46)40-32(43)30-17-25(41-13-4-2-1-3-5-14-41)21-42(30)49(47,48)26-8-6-7-23(15-26)18-37/h6-12,15,19-20,25,29-30H,1-5,13-14,16-17,21H2,(H,39,44)(H,40,43)(H,45,46)/t25-,29+,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309089
PNG
((S)-2-((2S,4R)-4-(azocan-1-yl)-1-(3-cyanophenylsul...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCCCC1
Show InChI InChI=1S/C34H36Cl2N6O6S/c35-27-19-38-20-28(36)31(27)33(44)39-24-11-9-22(10-12-24)16-29(34(45)46)40-32(43)30-17-25(41-13-4-2-1-3-5-14-41)21-42(30)49(47,48)26-8-6-7-23(15-26)18-37/h6-12,15,19-20,25,29-30H,1-5,13-14,16-17,21H2,(H,39,44)(H,40,43)(H,45,46)/t25-,29+,30+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423688
PNG
(CHEMBL571805)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CC(F)C1
Show InChI InChI=1S/C30H27Cl2FN6O6S/c31-23-12-35-13-24(32)27(23)29(41)36-20-6-4-17(5-7-20)9-25(30(42)43)37-28(40)26-10-21(38-14-19(33)15-38)16-39(26)46(44,45)22-3-1-2-18(8-22)11-34/h1-8,12-13,19,21,25-26H,9-10,14-16H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309085
PNG
((S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenyls...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC1
Show InChI InChI=1S/C30H28Cl2N6O6S/c31-23-15-34-16-24(32)27(23)29(40)35-20-7-5-18(6-8-20)12-25(30(41)42)36-28(39)26-13-21(37-9-2-10-37)17-38(26)45(43,44)22-4-1-3-19(11-22)14-33/h1,3-8,11,15-16,21,25-26H,2,9-10,12-13,17H2,(H,35,40)(H,36,39)(H,41,42)/t21-,25+,26+/m1/s1
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n/an/a 0.340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309085
PNG
((S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenyls...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC1
Show InChI InChI=1S/C30H28Cl2N6O6S/c31-23-15-34-16-24(32)27(23)29(40)35-20-7-5-18(6-8-20)12-25(30(41)42)36-28(39)26-13-21(37-9-2-10-37)17-38(26)45(43,44)22-4-1-3-19(11-22)14-33/h1,3-8,11,15-16,21,25-26H,2,9-10,12-13,17H2,(H,35,40)(H,36,39)(H,41,42)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309083
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(4,5,6,...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1ncc2CCCCc12
Show InChI InChI=1S/C34H31Cl2N7O6S/c35-26-17-38-18-27(36)31(26)33(45)40-23-10-8-20(9-11-23)13-28(34(46)47)41-32(44)30-14-24(43-29-7-2-1-5-22(29)16-39-43)19-42(30)50(48,49)25-6-3-4-21(12-25)15-37/h3-4,6,8-12,16-18,24,28,30H,1-2,5,7,13-14,19H2,(H,40,45)(H,41,44)(H,46,47)/t24-,28+,30+/m1/s1
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n/an/a 0.350n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423694
PNG
(CHEMBL565499)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC(F)CC1
Show InChI InChI=1S/C32H31Cl2FN6O6S/c33-25-16-37-17-26(34)29(25)31(43)38-22-6-4-19(5-7-22)13-27(32(44)45)39-30(42)28-14-23(40-10-8-21(35)9-11-40)18-41(28)48(46,47)24-3-1-2-20(12-24)15-36/h1-7,12,16-17,21,23,27-28H,8-11,13-14,18H2,(H,38,43)(H,39,42)(H,44,45)/t23-,27+,28+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309088
PNG
((S)-2-((2S,4R)-4-(azepan-1-yl)-1-(3-cyanophenylsul...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCCC1
Show InChI InChI=1S/C33H34Cl2N6O6S/c34-26-18-37-19-27(35)30(26)32(43)38-23-10-8-21(9-11-23)15-28(33(44)45)39-31(42)29-16-24(40-12-3-1-2-4-13-40)20-41(29)48(46,47)25-7-5-6-22(14-25)17-36/h5-11,14,18-19,24,28-29H,1-4,12-13,15-16,20H2,(H,38,43)(H,39,42)(H,44,45)/t24-,28+,29+/m1/s1
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n/an/a 0.420n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309088
PNG
((S)-2-((2S,4R)-4-(azepan-1-yl)-1-(3-cyanophenylsul...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCCC1
Show InChI InChI=1S/C33H34Cl2N6O6S/c34-26-18-37-19-27(35)30(26)32(43)38-23-10-8-21(9-11-23)15-28(33(44)45)39-31(42)29-16-24(40-12-3-1-2-4-13-40)20-41(29)48(46,47)25-7-5-6-22(14-25)17-36/h5-11,14,18-19,24,28-29H,1-4,12-13,15-16,20H2,(H,38,43)(H,39,42)(H,44,45)/t24-,28+,29+/m1/s1
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n/an/a 0.420n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309078
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-pyr...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cccn1
Show InChI InChI=1S/C30H25Cl2N7O6S/c31-23-15-34-16-24(32)27(23)29(41)36-20-7-5-18(6-8-20)12-25(30(42)43)37-28(40)26-13-21(38-10-2-9-35-38)17-39(26)46(44,45)22-4-1-3-19(11-22)14-33/h1-11,15-16,21,25-26H,12-13,17H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309084
PNG
((S)-2-((2S,4R)-4-(1H-benzo[d]imidazol-1-yl)-1-(3-c...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cnc2ccccc12
Show InChI InChI=1S/C34H27Cl2N7O6S/c35-25-16-38-17-26(36)31(25)33(45)40-22-10-8-20(9-11-22)13-28(34(46)47)41-32(44)30-14-23(42-19-39-27-6-1-2-7-29(27)42)18-43(30)50(48,49)24-5-3-4-21(12-24)15-37/h1-12,16-17,19,23,28,30H,13-14,18H2,(H,40,45)(H,41,44)(H,46,47)/t23-,28+,30+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4 in presence of 90% human plasma


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309080
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-1,2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cncn1
Show InChI InChI=1S/C29H24Cl2N8O6S/c30-22-12-33-13-23(31)26(22)28(41)36-19-6-4-17(5-7-19)9-24(29(42)43)37-27(40)25-10-20(38-16-34-15-35-38)14-39(25)46(44,45)21-3-1-2-18(8-21)11-32/h1-8,12-13,15-16,20,24-25H,9-10,14H2,(H,36,41)(H,37,40)(H,42,43)/t20-,24+,25+/m1/s1
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n/an/a 0.550n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50309079
PNG
((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-imi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1ccnc1
Show InChI InChI=1S/C30H25Cl2N7O6S/c31-23-14-35-15-24(32)27(23)29(41)36-20-6-4-18(5-7-20)11-25(30(42)43)37-28(40)26-12-21(38-9-8-34-17-38)16-39(26)46(44,45)22-3-1-2-19(10-22)13-33/h1-10,14-15,17,21,25-26H,11-12,16H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/s1
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n/an/a 0.810n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human VLA4


Bioorg Med Chem Lett 20: 1173-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.009
BindingDB Entry DOI: 10.7270/Q2VH5NZV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423689
PNG
(CHEMBL569407)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CC(F)(F)C1
Show InChI InChI=1S/C30H26Cl2F2N6O6S/c31-22-12-36-13-23(32)26(22)28(42)37-19-6-4-17(5-7-19)9-24(29(43)44)38-27(41)25-10-20(39-15-30(33,34)16-39)14-40(25)47(45,46)21-3-1-2-18(8-21)11-35/h1-8,12-13,20,24-25H,9-10,14-16H2,(H,37,42)(H,38,41)(H,43,44)/t20-,24+,25+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...


Bioorg Med Chem Lett 19: 5803-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.111
BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
More data for this
Ligand-Target Pair
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