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Compile Data Set for Download or QSAR

Found 2055 hits of ic50 for UniProtKB: P05556   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50326000
PNG
((S)-6-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)\C=C\c2cccnc2)C(=O)N[C@@H](CCCC(O)=O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1 |r|
Show InChI InChI=1S/C45H52N8O8/c1-30-11-5-6-15-35(30)53-45(61)49-34-22-19-32(20-23-34)28-40(55)50-36(16-7-8-26-48-39(54)24-21-33-14-10-25-47-29-33)43(59)51-37(17-9-18-41(56)57)44(60)52-38(42(46)58)27-31-12-3-2-4-13-31/h2-6,10-15,19-25,29,36-38H,7-9,16-18,26-28H2,1H3,(H2,46,58)(H,48,54)(H,50,55)(H,51,59)(H,52,60)(H,56,57)(H2,49,53,61)/b24-21+/t36-,37-,38+/m0/s1
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n/an/a 0.0220n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Integrin alpha-4-beta-1-mediated adhesion in human jurkat cells

Nat Chem Biol 2: 381-9 (2006)


Article DOI: 10.1038/nchembio798
BindingDB Entry DOI: 10.7270/Q2PZ5B49
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 0.0300n/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 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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50461540
PNG
(CHEMBL4226033)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(O)=O)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1 |r|
Show InChI InChI=1S/C37H50N6O10S/c1-9-21-18-37(21,33(48)42-54(50,51)24-11-12-24)41-29(44)26-17-23(53-30-25-13-10-22(52-8)16-20(25)14-15-38-30)19-43(26)31(45)27(35(2,3)4)39-34(49)40-28(32(46)47)36(5,6)7/h9-10,13-16,21,23-24,26-28H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,48)(H,46,47)(H2,39,40,49)/t21-,23-,26+,27-,28-,37-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 0.0500n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...

Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 0.0500n/an/an/an/an/an/a



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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50421639
PNG
(CHEMBL2110195)
Show SMILES CC(C)(C)C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H20Cl2N2O4/c1-21(2,3)20(29)25-16(19(27)28)11-12-7-9-13(10-8-12)24-18(26)17-14(22)5-4-6-15(17)23/h4-11H,1-3H3,(H,24,26)(H,25,29)(H,27,28)/b16-11-
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n/an/a 0.0500n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 to VCAM-1 binding

Bioorg Med Chem Lett 13: 805-8 (2003)


BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50562072
PNG
(CHEMBL4798264)
Show SMILES CC[C@]1(CCN1S(=O)(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O |r|
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TBA

Assay Description
Displacement of 125I-VCAM-Ig from VLA4 in human Jurkat cells incubated for 30 mins by scintillation counting method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 0.0700n/an/an/an/an/an/a



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
Integrin alpha-4/beta-1


(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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n/an/a 0.0700n/an/an/an/an/an/a



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
Integrin alpha-4/beta-1


(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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n/an/a 0.0700n/an/an/an/an/an/a



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/beta-1


(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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50423836
PNG
(CHEMBL1829034)
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 |r|
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-/m1/s1
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Ian Wark Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at alpha4beta1 integrin

Bioorg Med Chem 19: 5903-11 (2011)


Article DOI: 10.1016/j.bmc.2011.08.011
BindingDB Entry DOI: 10.7270/Q26111MP
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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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TBA

Assay Description
Displacement of 125I-VCAM-Ig from VLA4 in human Jurkat cells incubated for 30 mins by scintillation counting method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50117037
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)
Show SMILES CNC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N4O5/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/m0/s1
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Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA

Bioorg Med Chem Lett 12: 2475-8 (2002)


BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50134700
PNG
((S)-4-(Benzenesulfonyl-methyl-amino)-4-{(S)-1-carb...)
Show SMILES CN([C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H28Cl2N2O8S/c1-32(41(38,39)20-6-3-2-4-7-20)25(14-15-26(33)34)27(35)31-24(28(36)37)16-18-10-12-19(13-11-18)40-17-21-22(29)8-5-9-23(21)30/h2-13,24-25H,14-17H2,1H3,(H,31,35)(H,33,34)(H,36,37)/t24-,25-/m0/s1
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Molecumetics

Curated by ChEMBL


Assay Description
Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)

Bioorg Med Chem Lett 13: 3875-8 (2003)


BindingDB Entry DOI: 10.7270/Q2F47QF6
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157445
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES CCCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H40Cl2N2O5/c1-7-17-43-29-16-13-23(19-28(29)38(20-21(2)3)33(42)34(4,5)6)25(32(40)41)18-22-11-14-24(15-12-22)37-31(39)30-26(35)9-8-10-27(30)36/h8-16,19,21,25H,7,17-18,20H2,1-6H3,(H,37,39)(H,40,41)
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Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157461
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES CCc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C32H37Cl2N3O4/c1-7-21-10-11-22(15-27(21)37(18-19(2)3)31(41)32(4,5)6)24(30(39)40)14-20-8-12-23(13-9-20)36-29(38)28-25(33)16-35-17-26(28)34/h8-13,15-17,19,24H,7,14,18H2,1-6H3,(H,36,38)(H,39,40)
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Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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
PDB

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Article
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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 [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/beta-1


(Homo sapiens (Human))		BDBM50117004
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CS(=O)(=O)CCCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N2O6S/c1-37(35,36)15-3-2-12-26(13-5-14-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA

Bioorg Med Chem Lett 12: 2475-8 (2002)


BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
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