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Compile Data Set for Download or QSAR

Found 3054 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-V/beta-1


(Homo sapiens (Human))		BDBM50199337
PNG
(CHEMBL3962660 | US10131658, Compound 6)
Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...

ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-1


(Homo sapiens (Human))		BDBM50199337
PNG
(CHEMBL3962660 | US10131658, Compound 6)
Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...

ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
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))		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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n/an/a 0.0300n/an/an/an/an/an/a



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
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))		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/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19077
PNG
((5S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-5-[(2S)-...)
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)NC2(CCCCC2)C(N)=O)cc1 |r|
Show InChI InChI=1S/C43H54N8O8/c1-29-11-3-4-13-33(29)50-42(59)47-32-20-17-30(18-21-32)27-37(53)48-34(14-5-8-26-46-36(52)22-19-31-12-10-25-45-28-31)39(56)49-35(15-9-16-38(54)55)40(57)51-43(41(44)58)23-6-2-7-24-43/h3-4,10-13,17-22,25,28,34-35H,2,5-9,14-16,23-24,26-27H2,1H3,(H2,44,58)(H,46,52)(H,48,53)(H,49,56)(H,51,57)(H,54,55)(H2,47,50,59)/b22-19+/t34-,35-/m0/s1
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n/an/a 0.0372n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
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-V/beta-1


(Homo sapiens (Human))		BDBM50199345
PNG
(CHEMBL3893700 | US10131658, Compound 201)
Show SMILES NC(=N)Nc1cccc(c1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H30N6O6S/c29-28(30)32-21-7-4-6-19(17-21)25(35)31-20-13-11-18(12-14-20)16-23(27(37)38)33-26(36)24-10-5-15-34(24)41(39,40)22-8-2-1-3-9-22/h1-4,6-9,11-14,17,23-24H,5,10,15-16H2,(H,31,35)(H,33,36)(H,37,38)(H4,29,30,32)/t23-,24-/m0/s1
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n/an/a 0.0600n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...

ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-1


(Homo sapiens (Human))		BDBM50199345
PNG
(CHEMBL3893700 | US10131658, Compound 201)
Show SMILES NC(=N)Nc1cccc(c1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H30N6O6S/c29-28(30)32-21-7-4-6-19(17-21)25(35)31-20-13-11-18(12-14-20)16-23(27(37)38)33-26(36)24-10-5-15-34(24)41(39,40)22-8-2-1-3-9-22/h1-4,6-9,11-14,17,23-24H,5,10,15-16H2,(H,31,35)(H,33,36)(H,37,38)(H4,29,30,32)/t23-,24-/m0/s1
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n/an/a 0.0631n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...

ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
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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n/an/a 0.0700n/an/an/an/an/an/a


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))		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))		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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n/an/a 0.0700n/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 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))		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/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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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))		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 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))		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))		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))		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))		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))		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))		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))		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))		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))		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))		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))		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))		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))		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))		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-5/beta-1


(Homo sapiens (Human))		BDBM50313793
PNG
((S)-3-(3-amino-4-(3-(5,6,7,8-tetrahydro-1,8-naphth...)
Show SMILES Nc1cc(C[C@H](NS(=O)(=O)c2cccc(c2)C(F)(F)F)C(O)=O)ccc1OCCCc1ccc2CCCNc2n1 |r|
Show InChI InChI=1S/C27H29F3N4O5S/c28-27(29,30)19-5-1-7-21(16-19)40(37,38)34-23(26(35)36)15-17-8-11-24(22(31)14-17)39-13-3-6-20-10-9-18-4-2-12-32-25(18)33-20/h1,5,7-11,14,16,23,34H,2-4,6,12-13,15,31H2,(H,32,33)(H,35,36)/t23-/m0/s1
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Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of human Integrin alpha5beta3 receptors expressed in HOP cells assessed as cell attachment after 30 mins by colorimetric assay

Bioorg Med Chem Lett 20: 1861-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.150
BindingDB Entry DOI: 10.7270/Q2Z60P6B
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-1


(Homo sapiens (Human))		BDBM50554030
PNG
(CHEMBL4756339)
Show SMILES NC(=N)Nc1cc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(c1)C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(O)=O |r,TLB:12:14:17.16.21:19,THB:15:16:19:23.14.22,15:14:17.16.21:19,12:14:17:21.20.19,22:14:17:21.20.19,22:20:17:23.15.14|
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TBA

Assay Description
Inhibition of alphavbeta1 integrin (unknown origin) by solid phase binding assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127578
BindingDB Entry DOI: 10.7270/Q25Q50R5
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-1


(Homo sapiens (Human))		BDBM50554031
PNG
(CHEMBL4749110)
Show SMILES NC(=N)Nc1cc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(c1)C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(O)=O |r,TLB:13:15:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21|
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TBA

Assay Description
Inhibition of alphavbeta1 integrin (unknown origin) by solid phase binding assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127578
BindingDB Entry DOI: 10.7270/Q25Q50R5
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-1


(Homo sapiens (Human))		BDBM50554033
PNG
(CHEMBL4794201)
Show SMILES NC(=N)Nc1cc(NC(=O)CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(c1)C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(O)=O |r,TLB:15:17:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
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TBA

Assay Description
Inhibition of alphavbeta1 integrin (unknown origin) by solid phase binding assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127578
BindingDB Entry DOI: 10.7270/Q25Q50R5
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))		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))		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
PDB

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n/an/a 0.100n/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/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
PDB

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antibodypedia
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PubMed
n/an/a 0.100n/an/an/an/an/an/a



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
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