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Compile Data Set for Download or QSAR

Found 125 hits with Last Name = 'si' and Initial = 'q'   
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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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 |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))
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
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 [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))
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))
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


(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
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
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))
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))
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
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
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
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))
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


(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))
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
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))
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 [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))
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
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
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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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))
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))
BDBM50128316
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)ccnc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O6S/c1-27(8-2-10-35(27)42(40,41)19-13-16(28)12-17(29)14-19)26(39)34-21(25(37)38)11-15-3-5-18(6-4-15)33-24(36)22-20(30)7-9-32-23(22)31/h3-7,9,12-14,21H,2,8,10-11H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t21-,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


(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 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))
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 |r|
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))
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 |r|
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
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258530
PNG
((S)-3-(4-(3,5-dichloroisonicotinamido)phenyl)-2-((...)
Show SMILES C[C@]1(CCCN1S(=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/C27H24Cl4N4O6S/c1-27(7-2-8-35(27)42(40,41)19-11-16(28)10-17(29)12-19)26(39)34-22(25(37)38)9-15-3-5-18(6-4-15)33-24(36)23-20(30)13-32-14-21(23)31/h3-6,10-14,22H,2,7-9H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t22-,27-/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))
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 |r|
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))
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128316
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)ccnc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O6S/c1-27(8-2-10-35(27)42(40,41)19-13-16(28)12-17(29)14-19)26(39)34-21(25(37)38)11-15-3-5-18(6-4-15)33-24(36)22-20(30)7-9-32-23(22)31/h3-7,9,12-14,21H,2,8,10-11H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t21-,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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128316
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)ccnc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O6S/c1-27(8-2-10-35(27)42(40,41)19-13-16(28)12-17(29)14-19)26(39)34-21(25(37)38)11-15-3-5-18(6-4-15)33-24(36)22-20(30)7-9-32-23(22)31/h3-7,9,12-14,21H,2,8,10-11H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t21-,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
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 |r|
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))
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 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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128322
PNG
((S)-2-[((S)-1-Benzenesulfonyl-pyrrolidine-2-carbon...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H24Cl2N4O6S/c27-19-14-29-15-20(28)23(19)25(34)30-17-10-8-16(9-11-17)13-21(26(35)36)31-24(33)22-7-4-12-32(22)39(37,38)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-15,21-22H,4,7,12-13H2,(H,30,34)(H,31,33)(H,35,36)/t21-,22-/m0/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 [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))
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 |r|
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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UniChem
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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))
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 |r|
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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UniChem
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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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128322
PNG
((S)-2-[((S)-1-Benzenesulfonyl-pyrrolidine-2-carbon...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H24Cl2N4O6S/c27-19-14-29-15-20(28)23(19)25(34)30-17-10-8-16(9-11-17)13-21(26(35)36)31-24(33)22-7-4-12-32(22)39(37,38)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-15,21-22H,4,7,12-13H2,(H,30,34)(H,31,33)(H,35,36)/t21-,22-/m0/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 [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))
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 |r|
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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
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