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Compile Data Set for Download or QSAR

Found 135 hits with Last Name = 'gutteridge' and Initial = 'ce'   
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))
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124282
PNG
(2-{[3-((S)-Benzenesulfonyl)-piperidine-3-carbonyl]...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H32N2O7S/c1-37-24-10-6-11-25(38-2)26(24)21-14-12-20(13-15-21)18-23(27(32)33)31-28(34)29(16-7-17-30-19-29)39(35,36)22-8-4-3-5-9-22/h3-6,8-15,23,30H,7,16-19H2,1-2H3,(H,31,34)(H,32,33)/t23-,29?/m0/s1
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n/an/a 0.0900n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124242
PNG
(2-{[3-((S)-Benzenesulfonyl)-tetrahydro-furan-3-car...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCOC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO8S/c1-35-23-9-6-10-24(36-2)25(23)20-13-11-19(12-14-20)17-22(26(30)31)29-27(32)28(15-16-37-18-28)38(33,34)21-7-4-3-5-8-21/h3-14,22H,15-18H2,1-2H3,(H,29,32)(H,30,31)/t22-,28?/m0/s1
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n/an/a 0.100n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124240
PNG
(2-{[1-((S)-Benzenesulfonyl)-cyclopentanecarbonyl]-...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO7S/c1-36-24-11-8-12-25(37-2)26(24)21-15-13-20(14-16-21)19-23(27(31)32)30-28(33)29(17-6-7-18-29)38(34,35)22-9-4-3-5-10-22/h3-5,8-16,23H,6-7,17-19H2,1-2H3,(H,30,33)(H,31,32)/t23-/m0/s1
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n/an/a 0.110n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124228
PNG
(2-{[3-((S)-3-Bromo-benzenesulfonyl)-piperidine-3-c...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cccc(Br)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H31BrN2O7S/c1-38-24-8-4-9-25(39-2)26(24)20-12-10-19(11-13-20)16-23(27(33)34)32-28(35)29(14-5-15-31-18-29)40(36,37)22-7-3-6-21(30)17-22/h3-4,6-13,17,23,31H,5,14-16,18H2,1-2H3,(H,32,35)(H,33,34)/t23-,29?/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
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


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


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


(Homo sapiens (Human))
BDBM50124246
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-3-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cncn2C)C(O)=O)cc1
Show InChI InChI=1S/C27H32N4O7S/c1-31-17-29-15-23(31)39(35,36)27(12-5-13-28-16-27)26(34)30-20(25(32)33)14-18-8-10-19(11-9-18)24-21(37-2)6-4-7-22(24)38-3/h4,6-11,15,17,20,28H,5,12-14,16H2,1-3H3,(H,30,34)(H,32,33)/t20-,27?/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


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


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


(Homo sapiens (Human))
BDBM50124256
PNG
(2-{[3-((S)-2-Bromo-benzenesulfonyl)-piperidine-3-c...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2Br)C(O)=O)cc1
Show InChI InChI=1S/C29H31BrN2O7S/c1-38-23-8-5-9-24(39-2)26(23)20-13-11-19(12-14-20)17-22(27(33)34)32-28(35)29(15-6-16-31-18-29)40(36,37)25-10-4-3-7-21(25)30/h3-5,7-14,22,31H,6,15-18H2,1-2H3,(H,32,35)(H,33,34)/t22-,29?/m0/s1
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n/an/a 0.150n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124273
PNG
(2-{[4-((S)-Benzenesulfonyl)-tetrahydro-pyran-4-car...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCOCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO8S/c1-36-24-9-6-10-25(37-2)26(24)21-13-11-20(12-14-21)19-23(27(31)32)30-28(33)29(15-17-38-18-16-29)39(34,35)22-7-4-3-5-8-22/h3-14,23H,15-19H2,1-2H3,(H,30,33)(H,31,32)/t23-/m0/s1
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n/an/a 0.160n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124258
PNG
(2-{[1-((S)-Benzenesulfonyl)-cyclobutanecarbonyl]-a...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO7S/c1-35-23-10-6-11-24(36-2)25(23)20-14-12-19(13-15-20)18-22(26(30)31)29-27(32)28(16-7-17-28)37(33,34)21-8-4-3-5-9-21/h3-6,8-15,22H,7,16-18H2,1-2H3,(H,29,32)(H,30,31)/t22-/m0/s1
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n/an/a 0.170n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124279
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-metha...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(C)(=O)=O)C(O)=O)cc1
Show InChI InChI=1S/C24H30N2O7S/c1-32-19-6-4-7-20(33-2)21(19)17-10-8-16(9-11-17)14-18(22(27)28)26-23(29)24(34(3,30)31)12-5-13-25-15-24/h4,6-11,18,25H,5,12-15H2,1-3H3,(H,26,29)(H,27,28)/t18-,24?/m0/s1
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n/an/a 0.190n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124239
PNG
((S)-2-[(3-Benzenesulfonyl-piperidine-3-carbonyl)-a...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCNC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H27Cl2N3O6S/c29-21-8-4-9-22(30)24(21)25(34)32-19-12-10-18(11-13-19)16-23(26(35)36)33-27(37)28(14-5-15-31-17-28)40(38,39)20-6-2-1-3-7-20/h1-4,6-13,23,31H,5,14-17H2,(H,32,34)(H,33,37)(H,35,36)/t23-,28?/m0/s1
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n/an/a 0.190n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124263
PNG
(2-{[1-((S)-Benzenesulfonyl)-cyclohexanecarbonyl]-a...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C30H33NO7S/c1-37-25-12-9-13-26(38-2)27(25)22-16-14-21(15-17-22)20-24(28(32)33)31-29(34)30(18-7-4-8-19-30)39(35,36)23-10-5-3-6-11-23/h3,5-6,9-17,24H,4,7-8,18-20H2,1-2H3,(H,31,34)(H,32,33)/t24-/m0/s1
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n/an/a 0.190n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124251
PNG
(2-{[3-((S)-4-Bromo-benzenesulfonyl)-piperidine-3-c...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccc(Br)cc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31BrN2O7S/c1-38-24-5-3-6-25(39-2)26(24)20-9-7-19(8-10-20)17-23(27(33)34)32-28(35)29(15-4-16-31-18-29)40(36,37)22-13-11-21(30)12-14-22/h3,5-14,23,31H,4,15-18H2,1-2H3,(H,32,35)(H,33,34)/t23-,29?/m0/s1
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n/an/a 0.190n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124290
PNG
(3-(2'-Methoxy-biphenyl-4-yl)-2-{[1-((S)-1-methyl-1...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2nccn2C)C(O)=O)cc1
Show InChI InChI=1S/C26H29N3O6S/c1-29-16-15-27-25(29)36(33,34)26(13-5-6-14-26)24(32)28-21(23(30)31)17-18-9-11-19(12-10-18)20-7-3-4-8-22(20)35-2/h3-4,7-12,15-16,21H,5-6,13-14,17H2,1-2H3,(H,28,32)(H,30,31)/t21-/m0/s1
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n/an/a 0.210n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124260
PNG
(2-{[4-((S)-Benzenesulfonyl)-tetrahydro-thiopyran-4...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCSCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO7S2/c1-36-24-9-6-10-25(37-2)26(24)21-13-11-20(12-14-21)19-23(27(31)32)30-28(33)29(15-17-38-18-16-29)39(34,35)22-7-4-3-5-8-22/h3-14,23H,15-19H2,1-2H3,(H,30,33)(H,31,32)/t23-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


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


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


(Homo sapiens (Human))
BDBM50124250
PNG
((S)-2-[(4-Benzenesulfonyl-tetrahydro-pyran-4-carbo...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCOCC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H26Cl2N2O7S/c29-21-7-4-8-22(30)24(21)25(33)31-19-11-9-18(10-12-19)17-23(26(34)35)32-27(36)28(13-15-39-16-14-28)40(37,38)20-5-2-1-3-6-20/h1-12,23H,13-17H2,(H,31,33)(H,32,36)(H,34,35)/t23-/m0/s1
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n/an/a 0.220n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124283
PNG
(2-{[1-((S)-4-Fluoro-benzenesulfonyl)-cyclopentanec...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2ccc(F)cc2)C(O)=O)cc1
Show InChI InChI=1S/C28H28FNO6S/c1-36-25-7-3-2-6-23(25)20-10-8-19(9-11-20)18-24(26(31)32)30-27(33)28(16-4-5-17-28)37(34,35)22-14-12-21(29)13-15-22/h2-3,6-15,24H,4-5,16-18H2,1H3,(H,30,33)(H,31,32)/t24-/m0/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


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


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


(Homo sapiens (Human))
BDBM50124235
PNG
(2-{[1-((S)-Benzenesulfonyl)-cyclopentanecarbonyl]-...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO6S/c1-35-25-12-6-5-11-23(25)21-15-13-20(14-16-21)19-24(26(30)31)29-27(32)28(17-7-8-18-28)36(33,34)22-9-3-2-4-10-22/h2-6,9-16,24H,7-8,17-19H2,1H3,(H,29,32)(H,30,31)/t24-/m0/s1
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n/an/a 0.330n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124230
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-4-pyr...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccc(cc2)N2CCCC2)C(O)=O)cc1
Show InChI InChI=1S/C33H39N3O7S/c1-42-28-7-5-8-29(43-2)30(28)24-11-9-23(10-12-24)21-27(31(37)38)35-32(39)33(17-6-18-34-22-33)44(40,41)26-15-13-25(14-16-26)36-19-3-4-20-36/h5,7-16,27,34H,3-4,6,17-22H2,1-2H3,(H,35,39)(H,37,38)/t27-,33?/m0/s1
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n/an/a 0.360n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124254
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-({3-[(S)-2-(3-...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)CCNCCCN(C)C)C(O)=O)cc1
Show InChI InChI=1S/C30H44N4O7S/c1-34(2)18-7-16-31-17-19-42(38,39)30(14-6-15-32-21-30)29(37)33-24(28(35)36)20-22-10-12-23(13-11-22)27-25(40-3)8-5-9-26(27)41-4/h5,8-13,24,31-32H,6-7,14-21H2,1-4H3,(H,33,37)(H,35,36)/t24-,30?/m0/s1
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n/an/a 0.370n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124238
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-2-pyr...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2N2CCCC2)C(O)=O)cc1
Show InChI InChI=1S/C33H39N3O7S/c1-42-27-10-7-11-28(43-2)30(27)24-15-13-23(14-16-24)21-25(31(37)38)35-32(39)33(17-8-18-34-22-33)44(40,41)29-12-4-3-9-26(29)36-19-5-6-20-36/h3-4,7,9-16,25,34H,5-6,8,17-22H2,1-2H3,(H,35,39)(H,37,38)/t25-,33?/m0/s1
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n/an/a 0.390n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124241
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-1-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cn(C)cn2)C(O)=O)cc1
Show InChI InChI=1S/C27H32N4O7S/c1-31-15-23(29-17-31)39(35,36)27(12-5-13-28-16-27)26(34)30-20(25(32)33)14-18-8-10-19(11-9-18)24-21(37-2)6-4-7-22(24)38-3/h4,6-11,15,17,20,28H,5,12-14,16H2,1-3H3,(H,30,34)(H,32,33)/t20-,27?/m0/s1
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n/an/a 0.460n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124268
PNG
(3-(2'-Methoxy-biphenyl-4-yl)-2-{[1-((S)-2-methyl-p...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)C(C)(C)C)C(O)=O)cc1
Show InChI InChI=1S/C26H33NO6S/c1-25(2,3)34(31,32)26(15-7-8-16-26)24(30)27-21(23(28)29)17-18-11-13-19(14-12-18)20-9-5-6-10-22(20)33-4/h5-6,9-14,21H,7-8,15-17H2,1-4H3,(H,27,30)(H,28,29)/t21-/m0/s1
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n/an/a 0.470n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124272
PNG
(2-{[3-((S)-Benzenesulfonyl)-piperidine-3-carbonyl]...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O6S/c1-36-25-11-6-5-10-23(25)21-14-12-20(13-15-21)18-24(26(31)32)30-27(33)28(16-7-17-29-19-28)37(34,35)22-8-3-2-4-9-22/h2-6,8-15,24,29H,7,16-19H2,1H3,(H,30,33)(H,31,32)/t24-,28?/m0/s1
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n/an/a 0.480n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124231
PNG
(2-{[1-((S)-Ethanesulfonyl)-cyclopentanecarbonyl]-a...)
Show SMILES CCS(=O)(=O)C1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1OC)C(O)=O
Show InChI InChI=1S/C24H29NO6S/c1-3-32(29,30)24(14-6-7-15-24)23(28)25-20(22(26)27)16-17-10-12-18(13-11-17)19-8-4-5-9-21(19)31-2/h4-5,8-13,20H,3,6-7,14-16H2,1-2H3,(H,25,28)(H,26,27)/t20-/m0/s1
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n/an/a 0.530n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124227
PNG
(2-{[4-((S)-Benzenesulfonyl)-tetrahydro-pyran-4-car...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCOCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO7S/c1-35-25-10-6-5-9-23(25)21-13-11-20(12-14-21)19-24(26(30)31)29-27(32)28(15-17-36-18-16-28)37(33,34)22-7-3-2-4-8-22/h2-14,24H,15-19H2,1H3,(H,29,32)(H,30,31)/t24-/m0/s1
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n/an/a 0.550n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124269
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-2-mor...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)CCN2CCOCC2)C(O)=O)cc1
Show InChI InChI=1S/C29H39N3O8S/c1-38-24-5-3-6-25(39-2)26(24)22-9-7-21(8-10-22)19-23(27(33)34)31-28(35)29(11-4-12-30-20-29)41(36,37)18-15-32-13-16-40-17-14-32/h3,5-10,23,30H,4,11-20H2,1-2H3,(H,31,35)(H,33,34)/t23-,29?/m0/s1
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n/an/a 0.670n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124248
PNG
(2-{[1-((S)-4-Fluoro-benzenesulfonyl)-cyclohexaneca...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccc(F)cc2)C(O)=O)cc1
Show InChI InChI=1S/C29H30FNO6S/c1-37-26-8-4-3-7-24(26)21-11-9-20(10-12-21)19-25(27(32)33)31-28(34)29(17-5-2-6-18-29)38(35,36)23-15-13-22(30)14-16-23/h3-4,7-16,25H,2,5-6,17-19H2,1H3,(H,31,34)(H,32,33)/t25-/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


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


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


(Homo sapiens (Human))
BDBM50124270
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-pheny...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C30H34N2O7S/c1-38-25-10-6-11-26(39-2)27(25)23-14-12-21(13-15-23)18-24(28(33)34)32-29(35)30(16-7-17-31-20-30)40(36,37)19-22-8-4-3-5-9-22/h3-6,8-15,24,31H,7,16-20H2,1-2H3,(H,32,35)(H,33,34)/t24-,30?/m0/s1
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n/an/a 0.770n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124234
PNG
(2-{[3-((S)-Benzenesulfonyl)-tetrahydro-furan-3-car...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCOC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H27NO7S/c1-34-24-10-6-5-9-22(24)20-13-11-19(12-14-20)17-23(25(29)30)28-26(31)27(15-16-35-18-27)36(32,33)21-7-3-2-4-8-21/h2-14,23H,15-18H2,1H3,(H,28,31)(H,29,30)/t23-,27?/m0/s1
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n/an/a 0.770n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124249
PNG
(2-{[1-((S)-Diethyl-sulfamoyl)-cyclopentanecarbonyl...)
Show SMILES CCN(CC)S(=O)(=O)C1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1OC)C(O)=O
Show InChI InChI=1S/C26H34N2O6S/c1-4-28(5-2)35(32,33)26(16-8-9-17-26)25(31)27-22(24(29)30)18-19-12-14-20(15-13-19)21-10-6-7-11-23(21)34-3/h6-7,10-15,22H,4-5,8-9,16-18H2,1-3H3,(H,27,31)(H,29,30)/t22-/m0/s1
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n/an/a 0.970n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124264
PNG
(3-(2'-Methoxy-biphenyl-4-yl)-2-{[1-((S)-toluene-3-...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2cccc(C)c2)C(O)=O)cc1
Show InChI InChI=1S/C30H33NO6S/c1-21-9-8-10-24(19-21)38(35,36)30(17-6-3-7-18-30)29(34)31-26(28(32)33)20-22-13-15-23(16-14-22)25-11-4-5-12-27(25)37-2/h4-5,8-16,19,26H,3,6-7,17-18,20H2,1-2H3,(H,31,34)(H,32,33)/t26-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50124257
PNG
(2-{[1-((S)-4-Chloro-benzenesulfonyl)-cyclohexaneca...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)C(O)=O)cc1
Show InChI InChI=1S/C29H30ClNO6S/c1-37-26-8-4-3-7-24(26)21-11-9-20(10-12-21)19-25(27(32)33)31-28(34)29(17-5-2-6-18-29)38(35,36)23-15-13-22(30)14-16-23/h3-4,7-16,25H,2,5-6,17-19H2,1H3,(H,31,34)(H,32,33)/t25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50124271
PNG
(2-{[1-((S)-Cyclohexanesulfonyl)-cyclopentanecarbon...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)C2CCCCC2)C(O)=O)cc1
Show InChI InChI=1S/C28H35NO6S/c1-35-25-12-6-5-11-23(25)21-15-13-20(14-16-21)19-24(26(30)31)29-27(32)28(17-7-8-18-28)36(33,34)22-9-3-2-4-10-22/h5-6,11-16,22,24H,2-4,7-10,17-19H2,1H3,(H,29,32)(H,30,31)/t24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50124259
PNG
(2-{[4-((S)-Benzenesulfonyl)-1-methyl-piperidine-4-...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCN(C)CC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C30H34N2O7S/c1-32-18-16-30(17-19-32,40(36,37)23-8-5-4-6-9-23)29(35)31-24(28(33)34)20-21-12-14-22(15-13-21)27-25(38-2)10-7-11-26(27)39-3/h4-15,24H,16-20H2,1-3H3,(H,31,35)(H,33,34)/t24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50124237
PNG
(2-{[1-((S)-Cyclopentanesulfonyl)-cyclopentanecarbo...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)C2CCCC2)C(O)=O)cc1
Show InChI InChI=1S/C27H33NO6S/c1-34-24-11-5-4-10-22(24)20-14-12-19(13-15-20)18-23(25(29)30)28-26(31)27(16-6-7-17-27)35(32,33)21-8-2-3-9-21/h4-5,10-15,21,23H,2-3,6-9,16-18H2,1H3,(H,28,31)(H,29,30)/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50124244
PNG
(2-{[1-((S)-Benzenesulfonyl)-cyclobutanecarbonyl]-a...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H27NO6S/c1-34-24-11-6-5-10-22(24)20-14-12-19(13-15-20)18-23(25(29)30)28-26(31)27(16-7-17-27)35(32,33)21-8-3-2-4-9-21/h2-6,8-15,23H,7,16-18H2,1H3,(H,28,31)(H,29,30)/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


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


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


(Homo sapiens (Human))
BDBM50124252
PNG
(2-{[4-((S)-Benzenesulfonyl)-1,1-dioxo-hexahydro-1l...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCS(=O)(=O)CC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO8S2/c1-37-25-10-6-5-9-23(25)21-13-11-20(12-14-21)19-24(26(30)31)29-27(32)28(15-17-38(33,34)18-16-28)39(35,36)22-7-3-2-4-8-22/h2-14,24H,15-19H2,1H3,(H,29,32)(H,30,31)/t24-/m0/s1
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n/an/a 1.30n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124286
PNG
(3-(2'-Methoxy-biphenyl-4-yl)-2-{[1-((S)-toluene-4-...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccc(C)cc2)C(O)=O)cc1
Show InChI InChI=1S/C30H33NO6S/c1-21-10-16-24(17-11-21)38(35,36)30(18-6-3-7-19-30)29(34)31-26(28(32)33)20-22-12-14-23(15-13-22)25-8-4-5-9-27(25)37-2/h4-5,8-17,26H,3,6-7,18-20H2,1-2H3,(H,31,34)(H,32,33)/t26-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50124274
PNG
(3-(2'-Methoxy-biphenyl-4-yl)-2-{[1-((S)-toluene-2-...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccccc2C)C(O)=O)cc1
Show InChI InChI=1S/C30H33NO6S/c1-21-10-4-7-13-27(21)38(35,36)30(18-8-3-9-19-30)29(34)31-25(28(32)33)20-22-14-16-23(17-15-22)24-11-5-6-12-26(24)37-2/h4-7,10-17,25H,3,8-9,18-20H2,1-2H3,(H,31,34)(H,32,33)/t25-/m0/s1
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n/an/a 2.70n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124287
PNG
(2-{[4-((S)-Benzenesulfonyl)-1-methyl-piperidine-4-...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCN(C)CC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H32N2O6S/c1-31-18-16-29(17-19-31,38(35,36)23-8-4-3-5-9-23)28(34)30-25(27(32)33)20-21-12-14-22(15-13-21)24-10-6-7-11-26(24)37-2/h3-15,25H,16-20H2,1-2H3,(H,30,34)(H,32,33)/t25-/m0/s1
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n/an/a 3n/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 α4β7


(Homo sapiens (Human))
BDBM50124258
PNG
(2-{[1-((S)-Benzenesulfonyl)-cyclobutanecarbonyl]-a...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO7S/c1-35-23-10-6-11-24(36-2)25(23)20-14-12-19(13-15-20)18-22(26(30)31)29-27(32)28(16-7-17-28)37(33,34)21-8-4-3-5-9-21/h3-6,8-15,22H,7,16-18H2,1-2H3,(H,29,32)(H,30,31)/t22-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-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 α4β7


(Homo sapiens (Human))
BDBM50124290
PNG
(3-(2'-Methoxy-biphenyl-4-yl)-2-{[1-((S)-1-methyl-1...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2nccn2C)C(O)=O)cc1
Show InChI InChI=1S/C26H29N3O6S/c1-29-16-15-27-25(29)36(33,34)26(13-5-6-14-26)24(32)28-21(23(30)31)17-18-9-11-19(12-10-18)20-7-3-4-8-22(20)35-2/h3-4,7-12,15-16,21H,5-6,13-14,17H2,1-2H3,(H,28,32)(H,30,31)/t21-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells


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


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


(Homo sapiens (Human))
BDBM50124267
PNG
(2-{[4-((S)-Benzenesulfonyl)-tetrahydro-thiopyran-4...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCSCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO6S2/c1-35-25-10-6-5-9-23(25)21-13-11-20(12-14-21)19-24(26(30)31)29-27(32)28(15-17-36-18-16-28)37(33,34)22-7-3-2-4-8-22/h2-14,24H,15-19H2,1H3,(H,29,32)(H,30,31)/t24-/m0/s1
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n/an/a 4.10n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124243
PNG
(2-{[4-((S)-Benzenesulfonyl)-1-oxo-hexahydro-1lambd...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCS(=O)CC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO7S2/c1-36-25-10-6-5-9-23(25)21-13-11-20(12-14-21)19-24(26(30)31)29-27(32)28(15-17-37(33)18-16-28)38(34,35)22-7-3-2-4-8-22/h2-14,24H,15-19H2,1H3,(H,29,32)(H,30,31)/t24-,28?,37?/m0/s1
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n/an/a 4.40n/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 α4β7


(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 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-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 α4β7


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

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-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 α4β7


(Homo sapiens (Human))
BDBM50124260
PNG
(2-{[4-((S)-Benzenesulfonyl)-tetrahydro-thiopyran-4...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCSCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO7S2/c1-36-24-9-6-10-25(37-2)26(24)21-13-11-20(12-14-21)19-23(27(31)32)30-28(33)29(15-17-38-18-16-29)39(34,35)22-7-4-3-5-8-22/h3-14,23H,15-19H2,1-2H3,(H,30,33)(H,31,32)/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-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 α4β7


(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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n/an/a 5.20n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124229
PNG
(2-{[3-((S)-Benzenesulfonyl)-1-methyl-piperidine-3-...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCN(C)C2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H32N2O6S/c1-31-18-8-17-29(20-31,38(35,36)23-9-4-3-5-10-23)28(34)30-25(27(32)33)19-21-13-15-22(16-14-21)24-11-6-7-12-26(24)37-2/h3-7,9-16,25H,8,17-20H2,1-2H3,(H,30,34)(H,32,33)/t25-,29?/m0/s1
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n/an/a 6.60n/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
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