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Compile Data Set for Download or QSAR

Found 772 hits with Last Name = 'mumford' and Initial = 'ra'   
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 |r|
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 |r|
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 |r|
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 |r|
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))
BDBM50116289
PNG
(2-[(1-Benzenesulfonyl-pyrrolidine-2-carbonyl)-amin...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O7S/c1-36-24-11-6-12-25(37-2)26(24)20-15-13-19(14-16-20)18-22(28(32)33)29-27(31)23-10-7-17-30(23)38(34,35)21-8-4-3-5-9-21/h3-6,8-9,11-16,22-23H,7,10,17-18H2,1-2H3,(H,29,31)(H,32,33)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


Bioorg Med Chem Lett 12: 2205-8 (2002)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105372
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124226
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[1-((S)-4-flu...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2ccc(F)cc2)C(O)=O)cc1
Show InChI InChI=1S/C29H30FNO7S/c1-37-24-6-5-7-25(38-2)26(24)20-10-8-19(9-11-20)18-23(27(32)33)31-28(34)29(16-3-4-17-29)39(35,36)22-14-12-21(30)13-15-22/h5-15,23H,3-4,16-18H2,1-2H3,(H,31,34)(H,32,33)/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
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 |r|
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 [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
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 |r|
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105372
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)


Bioorg Med Chem Lett 14: 2331-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.098
BindingDB Entry DOI: 10.7270/Q2FN15PM
More data for this
Ligand-Target Pair
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 |r|
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
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
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 |r|
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 binding in Jurkat cells in the presence of Mg2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105397
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O7S/c1-37-23-4-3-5-24(38-2)25(23)17-8-6-16(7-9-17)12-21(27(33)34)30-26(32)22-10-11-31(22)39(35,36)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H,30,32)(H,33,34)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105377
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H30Cl2N2O7S/c1-29(12-5-13-33(29)41(37,38)22-16-20(30)15-21(31)17-22)28(36)32-23(27(34)35)14-18-8-10-19(11-9-18)26-24(39-2)6-4-7-25(26)40-3/h4,6-11,15-17,23H,5,12-14H2,1-3H3,(H,32,36)(H,34,35)/t23-,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105377
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H30Cl2N2O7S/c1-29(12-5-13-33(29)41(37,38)22-16-20(30)15-21(31)17-22)28(36)32-23(27(34)35)14-18-8-10-19(11-9-18)26-24(39-2)6-4-7-25(26)40-3/h4,6-11,15-17,23H,5,12-14H2,1-3H3,(H,32,36)(H,34,35)/t23-,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128320
PNG
((S)-3-{4-[(2-Chloro-4-methoxy-pyridine-3-carbonyl)...)
Show SMILES COc1ccnc(Cl)c1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H27Cl3N4O7S/c1-28(9-3-11-35(28)43(40,41)20-14-17(29)13-18(30)15-20)27(39)34-21(26(37)38)12-16-4-6-19(7-5-16)33-25(36)23-22(42-2)8-10-32-24(23)31/h4-8,10,13-15,21H,3,9,11-12H2,1-2H3,(H,33,36)(H,34,39)(H,37,38)/t21-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
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 |r|
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128320
PNG
((S)-3-{4-[(2-Chloro-4-methoxy-pyridine-3-carbonyl)...)
Show SMILES COc1ccnc(Cl)c1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H27Cl3N4O7S/c1-28(9-3-11-35(28)43(40,41)20-14-17(29)13-18(30)15-20)27(39)34-21(26(37)38)12-16-4-6-19(7-5-16)33-25(36)23-22(42-2)8-10-32-24(23)31/h4-8,10,13-15,21H,3,9,11-12H2,1-2H3,(H,33,36)(H,34,39)(H,37,38)/t21-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128328
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(=O)[nH]c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O7S/c1-27(7-2-8-35(27)43(41,42)18-11-15(28)10-16(29)12-18)26(40)33-20(25(38)39)9-14-3-5-17(6-4-14)32-24(37)22-19(30)13-21(36)34-23(22)31/h3-6,10-13,20H,2,7-9H2,1H3,(H,32,37)(H,33,40)(H,34,36)(H,38,39)/t20-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258532
PNG
(CHEMBL502641 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCC1 |r|
Show InChI InChI=1S/C29H27Cl4N5O6S/c30-17-9-18(31)11-21(10-17)45(43,44)38-15-20(37-6-1-7-37)12-25(38)27(39)36-24(29(41)42)8-16-2-4-19(5-3-16)35-28(40)26-22(32)13-34-14-23(26)33/h2-5,9-11,13-14,20,24-25H,1,6-8,12,15H2,(H,35,40)(H,36,39)(H,41,42)/t20-,24+,25+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
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 |r|
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))
BDBM50128328
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(=O)[nH]c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O7S/c1-27(7-2-8-35(27)43(41,42)18-11-15(28)10-16(29)12-18)26(40)33-20(25(38)39)9-14-3-5-17(6-4-14)32-24(37)22-19(30)13-21(36)34-23(22)31/h3-6,10-13,20H,2,7-9H2,1H3,(H,32,37)(H,33,40)(H,34,36)(H,38,39)/t20-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105401
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-38-24-6-3-7-25(39-2)26(24)18-10-8-17(9-11-18)13-22(28(34)35)31-27(33)23-5-4-12-32(23)40(36,37)21-15-19(29)14-20(30)16-21/h3,6-11,14-16,22-23H,4-5,12-13H2,1-2H3,(H,31,33)(H,34,35)/t22-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105375
PNG
((S)-3-(2'-Carbamoyl-biphenyl-4-yl)-2-{[(S)-1-(3,5-...)
Show SMILES NC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H25Cl2N3O6S/c28-18-13-19(29)15-20(14-18)39(37,38)32-11-3-6-24(32)26(34)31-23(27(35)36)12-16-7-9-17(10-8-16)21-4-1-2-5-22(21)25(30)33/h1-2,4-5,7-10,13-15,23-24H,3,6,11-12H2,(H2,30,33)(H,31,34)(H,35,36)/t23-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124282
PNG
(2-{[3-((S)-Benzenesulfonyl)-piperidine-3-carbonyl]...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H32N2O7S/c1-37-24-10-6-11-25(38-2)26(24)21-14-12-20(13-15-21)18-23(27(32)33)31-28(34)29(16-7-17-30-19-29)39(35,36)22-8-4-3-5-9-22/h3-6,8-15,23,30H,7,16-19H2,1-2H3,(H,31,34)(H,32,33)/t23-,29?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105377
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H30Cl2N2O7S/c1-29(12-5-13-33(29)41(37,38)22-16-20(30)15-21(31)17-22)28(36)32-23(27(34)35)14-18-8-10-19(11-9-18)26-24(39-2)6-4-7-25(26)40-3/h4,6-11,15-17,23H,5,12-14H2,1-3H3,(H,32,36)(H,34,35)/t23-,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258535
PNG
(CHEMBL448863 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCCC1 |r|
Show InChI InChI=1S/C31H31Cl4N5O6S/c32-19-11-20(33)13-23(12-19)47(45,46)40-17-22(39-8-2-1-3-9-39)14-27(40)29(41)38-26(31(43)44)10-18-4-6-21(7-5-18)37-30(42)28-24(34)15-36-16-25(28)35/h4-7,11-13,15-16,22,26-27H,1-3,8-10,14,17H2,(H,37,42)(H,38,41)(H,43,44)/t22-,26+,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128326
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C34H39Cl2N3O7S/c1-34(11-6-14-39(34)47(43,44)27-19-25(35)18-26(36)20-27)33(42)37-28(32(40)41)15-22-7-9-24(10-8-22)31-29(45-2)16-23(17-30(31)46-3)21-38-12-4-5-13-38/h7-10,16-20,28H,4-6,11-15,21H2,1-3H3,(H,37,42)(H,40,41)/t28-,34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105377
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H30Cl2N2O7S/c1-29(12-5-13-33(29)41(37,38)22-16-20(30)15-21(31)17-22)28(36)32-23(27(34)35)14-18-8-10-19(11-9-18)26-24(39-2)6-4-7-25(26)40-3/h4,6-11,15-17,23H,5,12-14H2,1-3H3,(H,32,36)(H,34,35)/t23-,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128323
PNG
((S)-2-{[(S)-1-(3-Chloro-benzenesulfonyl)-pyrrolidi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C26H23Cl3N4O6S/c27-16-3-1-4-18(12-16)40(38,39)33-10-2-5-22(33)24(34)32-21(26(36)37)11-15-6-8-17(9-7-15)31-25(35)23-19(28)13-30-14-20(23)29/h1,3-4,6-9,12-14,21-22H,2,5,10-11H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258531
PNG
(CHEMBL507665 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES N[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H23Cl4N5O6S/c27-14-6-15(28)8-18(7-14)42(40,41)35-12-16(31)9-22(35)24(36)34-21(26(38)39)5-13-1-3-17(4-2-13)33-25(37)23-19(29)10-32-11-20(23)30/h1-4,6-8,10-11,16,21-22H,5,9,12,31H2,(H,33,37)(H,34,36)(H,38,39)/t16-,21+,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128326
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C34H39Cl2N3O7S/c1-34(11-6-14-39(34)47(43,44)27-19-25(35)18-26(36)20-27)33(42)37-28(32(40)41)15-22-7-9-24(10-8-22)31-29(45-2)16-23(17-30(31)46-3)21-38-12-4-5-13-38/h7-10,16-20,28H,4-6,11-15,21H2,1-3H3,(H,37,42)(H,40,41)/t28-,34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105408
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CNC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H27Cl2N3O6S/c1-31-26(34)23-6-3-2-5-22(23)18-10-8-17(9-11-18)13-24(28(36)37)32-27(35)25-7-4-12-33(25)40(38,39)21-15-19(29)14-20(30)16-21/h2-3,5-6,8-11,14-16,24-25H,4,7,12-13H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
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 |r|
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))
BDBM50124242
PNG
(2-{[3-((S)-Benzenesulfonyl)-tetrahydro-furan-3-car...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCOC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO8S/c1-35-23-9-6-10-24(36-2)25(23)20-13-11-19(12-14-20)17-22(26(30)31)29-27(32)28(15-16-37-18-28)38(33,34)21-7-4-3-5-8-21/h3-14,22H,15-18H2,1-2H3,(H,29,32)(H,30,31)/t22-,28?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108208
PNG
((S)-2-{[(2S,3S)-1-(3,5-Dichloro-benzenesulfonyl)-3...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O7S/c1-38-24-5-3-2-4-21(24)17-8-6-16(7-9-17)12-22(27(34)35)30-26(33)25-23(32)10-11-31(25)39(36,37)20-14-18(28)13-19(29)15-20/h2-9,13-15,22-23,25,32H,10-12H2,1H3,(H,30,33)(H,34,35)/t22-,23-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells


Bioorg Med Chem Lett 12: 133-6 (2001)


BindingDB Entry DOI: 10.7270/Q2DR2TSX
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108215
PNG
((S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(2S,3S)-1-(3,5-...)
Show SMILES O[C@H]1CCN([C@@H]1C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1C#N)C(O)=O)S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H23Cl2N3O6S/c28-19-12-20(29)14-21(13-19)39(37,38)32-10-9-24(33)25(32)26(34)31-23(27(35)36)11-16-5-7-17(8-6-16)22-4-2-1-3-18(22)15-30/h1-8,12-14,23-25,33H,9-11H2,(H,31,34)(H,35,36)/t23-,24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells


Bioorg Med Chem Lett 12: 133-6 (2001)


BindingDB Entry DOI: 10.7270/Q2DR2TSX
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128323
PNG
((S)-2-{[(S)-1-(3-Chloro-benzenesulfonyl)-pyrrolidi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C26H23Cl3N4O6S/c27-16-3-1-4-18(12-16)40(38,39)33-10-2-5-22(33)24(34)32-21(26(36)37)11-15-6-8-17(9-7-15)31-25(35)23-19(28)13-30-14-20(23)29/h1,3-4,6-9,12-14,21-22H,2,5,10-11H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128325
PNG
(4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...)
Show SMILES C[n+]1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(O)=O)cc2)c(Cl)c1
Show InChI InChI=1S/C28H26Cl4N4O6S/c1-28(8-3-9-36(28)43(41,42)20-12-17(29)11-18(30)13-20)27(40)34-23(26(38)39)10-16-4-6-19(7-5-16)33-25(37)24-21(31)14-35(2)15-22(24)32/h4-7,11-15,23H,3,8-10H2,1-2H3,(H2-,33,34,37,38,39,40)/p+1/t23-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128323
PNG
((S)-2-{[(S)-1-(3-Chloro-benzenesulfonyl)-pyrrolidi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C26H23Cl3N4O6S/c27-16-3-1-4-18(12-16)40(38,39)33-10-2-5-22(33)24(34)32-21(26(36)37)11-15-6-8-17(9-7-15)31-25(35)23-19(28)13-30-14-20(23)29/h1,3-4,6-9,12-14,21-22H,2,5,10-11H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128325
PNG
(4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...)
Show SMILES C[n+]1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(O)=O)cc2)c(Cl)c1
Show InChI InChI=1S/C28H26Cl4N4O6S/c1-28(8-3-9-36(28)43(41,42)20-12-17(29)11-18(30)13-20)27(40)34-23(26(38)39)10-16-4-6-19(7-5-16)33-25(37)24-21(31)14-35(2)15-22(24)32/h4-7,11-15,23H,3,8-10H2,1-2H3,(H2-,33,34,37,38,39,40)/p+1/t23-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128326
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C34H39Cl2N3O7S/c1-34(11-6-14-39(34)47(43,44)27-19-25(35)18-26(36)20-27)33(42)37-28(32(40)41)15-22-7-9-24(10-8-22)31-29(45-2)16-23(17-30(31)46-3)21-38-12-4-5-13-38/h7-10,16-20,28H,4-6,11-15,21H2,1-3H3,(H,37,42)(H,40,41)/t28-,34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
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 |r|
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 [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128328
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(=O)[nH]c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O7S/c1-27(7-2-8-35(27)43(41,42)18-11-15(28)10-16(29)12-18)26(40)33-20(25(38)39)9-14-3-5-17(6-4-14)32-24(37)22-19(30)13-21(36)34-23(22)31/h3-6,10-13,20H,2,7-9H2,1H3,(H,32,37)(H,33,40)(H,34,36)(H,38,39)/t20-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258536
PNG
(CHEMBL445303 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)NC1CCC1 |r|
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-17-9-18(32)11-22(10-17)46(44,45)39-15-21(36-19-2-1-3-19)12-26(39)28(40)38-25(30(42)43)8-16-4-6-20(7-5-16)37-29(41)27-23(33)13-35-14-24(27)34/h4-7,9-11,13-14,19,21,25-26,36H,1-3,8,12,15H2,(H,37,41)(H,38,40)(H,42,43)/t21-,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258534
PNG
(CHEMBL505992 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCCC1 |r|
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-18-10-19(32)12-22(11-18)46(44,45)39-16-21(38-7-1-2-8-38)13-26(39)28(40)37-25(30(42)43)9-17-3-5-20(6-4-17)36-29(41)27-23(33)14-35-15-24(27)34/h3-6,10-12,14-15,21,25-26H,1-2,7-9,13,16H2,(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 [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258536
PNG
(CHEMBL445303 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)NC1CCC1 |r|
Show InChI InChI=1S/C30H29Cl4N5O6S/c31-17-9-18(32)11-22(10-17)46(44,45)39-15-21(36-19-2-1-3-19)12-26(39)28(40)38-25(30(42)43)8-16-4-6-20(7-5-16)37-29(41)27-23(33)13-35-14-24(27)34/h4-7,9-11,13-14,19,21,25-26,36H,1-3,8,12,15H2,(H,37,41)(H,38,40)(H,42,43)/t21-,25+,26+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105390
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O7S2/c1-39(35,36)25-7-3-2-5-22(25)18-10-8-17(9-11-18)13-23(27(33)34)30-26(32)24-6-4-12-31(24)40(37,38)21-15-19(28)14-20(29)16-21/h2-3,5,7-11,14-16,23-24H,4,6,12-13H2,1H3,(H,30,32)(H,33,34)/t23-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105394
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccnc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H27Cl2N3O6S/c1-27(10-4-12-32(27)39(36,37)21-15-19(28)14-20(29)16-21)26(35)31-22(25(33)34)13-17-6-8-18(9-7-17)24-23(38-2)5-3-11-30-24/h3,5-9,11,14-16,22H,4,10,12-13H2,1-2H3,(H,31,35)(H,33,34)/t22-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124240
PNG
(2-{[1-((S)-Benzenesulfonyl)-cyclopentanecarbonyl]-...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO7S/c1-36-24-11-8-12-25(37-2)26(24)21-15-13-20(14-16-21)19-23(27(31)32)30-28(33)29(17-6-7-18-29)38(34,35)22-9-4-3-5-10-22/h3-5,8-16,23H,6-7,17-19H2,1-2H3,(H,30,33)(H,31,32)/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
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