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Compile Data Set for Download or QSAR

Found 79 hits with Last Name = 'teffera' and Initial = 'j'   
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))
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105397
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O7S/c1-37-23-4-3-5-24(38-2)25(23)17-8-6-16(7-9-17)12-21(27(33)34)30-26(32)22-10-11-31(22)39(35,36)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H,30,32)(H,33,34)/t21-,22-/m0/s1
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n/an/a 0.0800n/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
Fibronectin receptor beta/Integrin alpha-4


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

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
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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n/an/a 0.0900n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105401
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-38-24-6-3-7-25(39-2)26(24)18-10-8-17(9-11-18)13-22(28(34)35)31-27(33)23-5-4-12-32(23)40(36,37)21-15-19(29)14-20(30)16-21/h3,6-11,14-16,22-23H,4-5,12-13H2,1-2H3,(H,31,33)(H,34,35)/t22-,23-/m0/s1
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n/an/a 0.0900n/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
Fibronectin receptor beta/Integrin alpha-4


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

Curated by ChEMBL


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


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


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


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

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105394
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccnc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H27Cl2N3O6S/c1-27(10-4-12-32(27)39(36,37)21-15-19(28)14-20(29)16-21)26(35)31-22(25(33)34)13-17-6-8-18(9-7-17)24-23(38-2)5-3-11-30-24/h3,5-9,11,14-16,22H,4,10,12-13H2,1-2H3,(H,31,35)(H,33,34)/t22-,27-/m0/s1
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n/an/a 0.110n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105386
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CN(C)C(=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/C29H29Cl2N3O6S/c1-33(2)28(36)24-7-4-3-6-23(24)19-11-9-18(10-12-19)14-25(29(37)38)32-27(35)26-8-5-13-34(26)41(39,40)22-16-20(30)15-21(31)17-22/h3-4,6-7,9-12,15-17,25-26H,5,8,13-14H2,1-2H3,(H,32,35)(H,37,38)/t25-,26-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM16801
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-d...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105392
PNG
((S)-3-[4-(3-Cyano-pyridin-2-yl)-phenyl]-2-{[(S)-1-...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ncccc1C#N)C(O)=O
Show InChI InChI=1S/C27H24Cl2N4O5S/c1-27(9-3-11-33(27)39(37,38)22-14-20(28)13-21(29)15-22)26(36)32-23(25(34)35)12-17-5-7-18(8-6-17)24-19(16-30)4-2-10-31-24/h2,4-8,10,13-15,23H,3,9,11-12H2,1H3,(H,32,36)(H,34,35)/t23-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105402
PNG
((S)-3-(2'-Carbamoyl-biphenyl-4-yl)-2-{[(S)-1-(3,5-...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1C(N)=O)C(O)=O
Show InChI InChI=1S/C28H27Cl2N3O6S/c1-28(11-4-12-33(28)40(38,39)21-15-19(29)14-20(30)16-21)27(37)32-24(26(35)36)13-17-7-9-18(10-8-17)22-5-2-3-6-23(22)25(31)34/h2-3,5-10,14-16,24H,4,11-13H2,1H3,(H2,31,34)(H,32,37)(H,35,36)/t24-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105387
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(cc1)-c1ccccn1)C(O)=O
Show InChI InChI=1S/C26H25Cl2N3O5S/c1-26(10-4-12-31(26)37(35,36)21-15-19(27)14-20(28)16-21)25(34)30-23(24(32)33)13-17-6-8-18(9-7-17)22-5-2-3-11-29-22/h2-3,5-9,11,14-16,23H,4,10,12-13H2,1H3,(H,30,34)(H,32,33)/t23-,26-/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
Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells


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


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


(Homo sapiens (Human))
BDBM50105391
PNG
(4'-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzenes...)
Show SMILES COC(=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/C28H26Cl2N2O7S/c1-39-28(36)23-6-3-2-5-22(23)18-10-8-17(9-11-18)13-24(27(34)35)31-26(33)25-7-4-12-32(25)40(37,38)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,31,33)(H,34,35)/t24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105366
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(cc1)-c1ccccc1S(C)(=O)=O)C(O)=O
Show InChI InChI=1S/C28H28Cl2N2O7S2/c1-28(12-5-13-32(28)41(38,39)22-16-20(29)15-21(30)17-22)27(35)31-24(26(33)34)14-18-8-10-19(11-9-18)23-6-3-4-7-25(23)40(2,36)37/h3-4,6-11,15-17,24H,5,12-14H2,1-2H3,(H,31,35)(H,33,34)/t24-,28-/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
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


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


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


(Homo sapiens (Human))
BDBM50105396
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1C=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H24Cl2N2O6S/c28-20-13-21(29)15-22(14-20)38(36,37)31-11-3-6-25(31)26(33)30-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-32/h1-2,4-5,7-10,13-16,24-25H,3,6,11-12H2,(H,30,33)(H,34,35)/t24-,25-/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
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


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


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


(Homo sapiens (Human))
BDBM50105373
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES CN(C)C(=O)c1ccccc1-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/C30H31Cl2N3O6S/c1-30(13-6-14-35(30)42(40,41)23-17-21(31)16-22(32)18-23)29(39)33-26(28(37)38)15-19-9-11-20(12-10-19)24-7-4-5-8-25(24)27(36)34(2)3/h4-5,7-12,16-18,26H,6,13-15H2,1-3H3,(H,33,39)(H,37,38)/t26-,30-/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
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


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


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


(Homo sapiens (Human))
BDBM50105415
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1cccc(C=O)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H24Cl2N2O6S/c28-21-13-22(29)15-23(14-21)38(36,37)31-10-2-5-25(31)26(33)30-24(27(34)35)12-17-6-8-19(9-7-17)20-4-1-3-18(11-20)16-32/h1,3-4,6-9,11,13-16,24-25H,2,5,10,12H2,(H,30,33)(H,34,35)/t24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105367
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(cc1)-c1nccs1)C(O)=O
Show InChI InChI=1S/C24H23Cl2N3O5S2/c1-24(7-2-9-29(24)36(33,34)19-13-17(25)12-18(26)14-19)23(32)28-20(22(30)31)11-15-3-5-16(6-4-15)21-27-8-10-35-21/h3-6,8,10,12-14,20H,2,7,9,11H2,1H3,(H,28,32)(H,30,31)/t20-,24-/m0/s1
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n/an/a 0.240n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105413
PNG
((S)-3-(6'-Cyano-2'-methoxy-biphenyl-4-yl)-2-{[(S)-...)
Show SMILES COc1cccc(C#N)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/C29H27Cl2N3O6S/c1-29(11-4-12-34(29)41(38,39)23-15-21(30)14-22(31)16-23)28(37)33-24(27(35)36)13-18-7-9-19(10-8-18)26-20(17-32)5-3-6-25(26)40-2/h3,5-10,14-16,24H,4,11-13H2,1-2H3,(H,33,37)(H,35,36)/t24-,29-/m0/s1
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n/an/a 0.280n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105383
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(cc1)-c1cccnc1)C(O)=O
Show InChI InChI=1S/C26H25Cl2N3O5S/c1-26(9-3-11-31(26)37(35,36)22-14-20(27)13-21(28)15-22)25(34)30-23(24(32)33)12-17-5-7-18(8-6-17)19-4-2-10-29-16-19/h2,4-8,10,13-16,23H,3,9,11-12H2,1H3,(H,30,34)(H,32,33)/t23-,26-/m0/s1
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n/an/a 0.350n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105410
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CSc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O5S2/c1-37-25-7-3-2-5-22(25)18-10-8-17(9-11-18)13-23(27(33)34)30-26(32)24-6-4-12-31(24)38(35,36)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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n/an/a 0.360n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105412
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccc(C=O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H24Cl2N2O6S/c28-21-13-22(29)15-23(14-21)38(36,37)31-11-1-2-25(31)26(33)30-24(27(34)35)12-17-3-7-19(8-4-17)20-9-5-18(16-32)6-10-20/h3-10,13-16,24-25H,1-2,11-12H2,(H,30,33)(H,34,35)/t24-,25-/m0/s1
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n/an/a 0.380n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105411
PNG
((S)-3-(3'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1cccc(c1)C#N)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H23Cl2N3O5S/c28-21-13-22(29)15-23(14-21)38(36,37)32-10-2-5-25(32)26(33)31-24(27(34)35)12-17-6-8-19(9-7-17)20-4-1-3-18(11-20)16-30/h1,3-4,6-9,11,13-15,24-25H,2,5,10,12H2,(H,31,33)(H,34,35)/t24-,25-/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
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


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


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


(Homo sapiens (Human))
BDBM50105405
PNG
(4'-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzenes...)
Show SMILES COC(=O)c1cccc(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/C28H26Cl2N2O7S/c1-39-28(36)20-5-2-4-19(13-20)18-9-7-17(8-10-18)12-24(27(34)35)31-26(33)25-6-3-11-32(25)40(37,38)23-15-21(29)14-22(30)16-23/h2,4-5,7-10,13-16,24-25H,3,6,11-12H2,1H3,(H,31,33)(H,34,35)/t24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105393
PNG
((S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1C#N)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H23Cl2N3O5S/c28-20-13-21(29)15-22(14-20)38(36,37)32-11-3-6-25(32)26(33)31-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-30/h1-2,4-5,7-10,13-15,24-25H,3,6,11-12H2,(H,31,33)(H,34,35)/t24-,25-/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
Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells


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


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


(Homo sapiens (Human))
BDBM50105370
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(cc1)-c1c(O)cccc1O)C(O)=O
Show InChI InChI=1S/C27H26Cl2N2O7S/c1-27(10-3-11-31(27)39(37,38)20-14-18(28)13-19(29)15-20)26(36)30-21(25(34)35)12-16-6-8-17(9-7-16)24-22(32)4-2-5-23(24)33/h2,4-9,13-15,21,32-33H,3,10-12H2,1H3,(H,30,36)(H,34,35)/t21-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105409
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C24H22Cl2N2O5S/c25-18-12-19(26)14-20(13-18)34(32,33)28-9-3-6-22(28)23(29)27-21(24(30)31)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,7-8,10,12-14,21-22H,3,6,9,11H2,(H,27,29)(H,30,31)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105385
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(cc1)-c1nnc[nH]1)C(O)=O
Show InChI InChI=1S/C23H23Cl2N5O5S/c1-23(7-2-8-30(23)36(34,35)18-11-16(24)10-17(25)12-18)22(33)28-19(21(31)32)9-14-3-5-15(6-4-14)20-26-13-27-29-20/h3-6,10-13,19H,2,7-9H2,1H3,(H,28,33)(H,31,32)(H,26,27,29)/t19-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105378
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1ccccc1-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/C28H28Cl2N2O6S/c1-28(12-5-13-32(28)39(36,37)22-16-20(29)15-21(30)17-22)27(35)31-24(26(33)34)14-18-8-10-19(11-9-18)23-6-3-4-7-25(23)38-2/h3-4,6-11,15-17,24H,5,12-14H2,1-2H3,(H,31,35)(H,33,34)/t24-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105403
PNG
(4'-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzenes...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1cccc(c1)C(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H24Cl2N2O7S/c28-20-13-21(29)15-22(14-20)39(37,38)31-10-2-5-24(31)25(32)30-23(27(35)36)11-16-6-8-17(9-7-16)18-3-1-4-19(12-18)26(33)34/h1,3-4,6-9,12-15,23-24H,2,5,10-11H2,(H,30,32)(H,33,34)(H,35,36)/t23-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105368
PNG
((S)-3-Biphenyl-4-yl-2-{[(S)-1-(3,5-dichloro-benzen...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H24Cl2N2O5S/c27-20-14-21(28)16-22(15-20)36(34,35)30-12-4-7-24(30)25(31)29-23(26(32)33)13-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-16,23-24H,4,7,12-13H2,(H,29,31)(H,32,33)/t23-,24-/m0/s1
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n/an/a 0.630n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105380
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O6S/c1-37-25-7-3-2-5-22(25)18-10-8-17(9-11-18)13-23(27(33)34)30-26(32)24-6-4-12-31(24)38(35,36)21-15-19(28)14-20(29)16-21/h2-3,5,7-11,14-16,23-24H,4,6,12-13H2,1H3,(H,30,32)(H,33,34)/t23-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105376
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES CSc1ccccc1-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/C28H28Cl2N2O5S2/c1-28(12-5-13-32(28)39(36,37)22-16-20(29)15-21(30)17-22)27(35)31-24(26(33)34)14-18-8-10-19(11-9-18)23-6-3-4-7-25(23)38-2/h3-4,6-11,15-17,24H,5,12-14H2,1-2H3,(H,31,35)(H,33,34)/t24-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM16801
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-d...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105382
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccc(F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H23Cl2FN2O5S/c27-19-13-20(28)15-22(14-19)37(35,36)31-11-1-2-24(31)25(32)30-23(26(33)34)12-16-3-5-17(6-4-16)18-7-9-21(29)10-8-18/h3-10,13-15,23-24H,1-2,11-12H2,(H,30,32)(H,33,34)/t23-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105365
PNG
((S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1C#N)C(O)=O
Show InChI InChI=1S/C28H25Cl2N3O5S/c1-28(11-4-12-33(28)39(37,38)23-15-21(29)14-22(30)16-23)27(36)32-25(26(34)35)13-18-7-9-19(10-8-18)24-6-3-2-5-20(24)17-31/h2-3,5-10,14-16,25H,4,11-13H2,1H3,(H,32,36)(H,34,35)/t25-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105381
PNG
(4'-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzenes...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1C(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H24Cl2N2O7S/c28-18-13-19(29)15-20(14-18)39(37,38)31-11-3-6-24(31)25(32)30-23(27(35)36)12-16-7-9-17(10-8-16)21-4-1-2-5-22(21)26(33)34/h1-2,4-5,7-10,13-15,23-24H,3,6,11-12H2,(H,30,32)(H,33,34)(H,35,36)/t23-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105404
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1F)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H23Cl2FN2O5S/c27-18-13-19(28)15-20(14-18)37(35,36)31-11-3-6-24(31)25(32)30-23(26(33)34)12-16-7-9-17(10-8-16)21-4-1-2-5-22(21)29/h1-2,4-5,7-10,13-15,23-24H,3,6,11-12H2,(H,30,32)(H,33,34)/t23-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105389
PNG
((S)-3-(5'-Cyano-2'-fluoro-biphenyl-4-yl)-2-{[(S)-1...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1cc(ccc1F)C#N)C(O)=O
Show InChI InChI=1S/C28H24Cl2FN3O5S/c1-28(9-2-10-34(28)40(38,39)22-14-20(29)13-21(30)15-22)27(37)33-25(26(35)36)12-17-3-6-19(7-4-17)23-11-18(16-32)5-8-24(23)31/h3-8,11,13-15,25H,2,9-10,12H2,1H3,(H,33,37)(H,35,36)/t25-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105379
PNG
((S)-3-(3'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(c1)C#N)C(O)=O
Show InChI InChI=1S/C28H25Cl2N3O5S/c1-28(10-3-11-33(28)39(37,38)24-15-22(29)14-23(30)16-24)27(36)32-25(26(34)35)13-18-6-8-20(9-7-18)21-5-2-4-19(12-21)17-31/h2,4-9,12,14-16,25H,3,10-11,13H2,1H3,(H,32,36)(H,34,35)/t25-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105384
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(cc1)-c1cccc2cc[nH]c12)C(O)=O
Show InChI InChI=1S/C29H27Cl2N3O5S/c1-29(11-3-13-34(29)40(38,39)23-16-21(30)15-22(31)17-23)28(37)33-25(27(35)36)14-18-6-8-19(9-7-18)24-5-2-4-20-10-12-32-26(20)24/h2,4-10,12,15-17,25,32H,3,11,13-14H2,1H3,(H,33,37)(H,35,36)/t25-,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105414
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O5S/c1-17-5-2-3-6-23(17)19-10-8-18(9-11-19)13-24(27(33)34)30-26(32)25-7-4-12-31(25)37(35,36)22-15-20(28)14-21(29)16-22/h2-3,5-6,8-11,14-16,24-25H,4,7,12-13H2,1H3,(H,30,32)(H,33,34)/t24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105407
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES Cc1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O5S/c1-17-4-8-19(9-5-17)20-10-6-18(7-11-20)13-24(27(33)34)30-26(32)25-3-2-12-31(25)37(35,36)23-15-21(28)14-22(29)16-23/h4-11,14-16,24-25H,2-3,12-13H2,1H3,(H,30,32)(H,33,34)/t24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105371
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(cc1)-c1ccccc1F)C(O)=O
Show InChI InChI=1S/C27H25Cl2FN2O5S/c1-27(11-4-12-32(27)38(36,37)21-15-19(28)14-20(29)16-21)26(35)31-24(25(33)34)13-17-7-9-18(10-8-17)22-5-2-3-6-23(22)30/h2-3,5-10,14-16,24H,4,11-13H2,1H3,(H,31,35)(H,33,34)/t24-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin α4β7


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

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105406
PNG
((S)-3-(2',6'-Bis-isobutyryloxy-biphenyl-4-yl)-2-{[...)
Show SMILES CC(C)C(=O)Oc1cccc(OC(=O)C(C)C)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/C35H38Cl2N2O9S/c1-20(2)32(42)47-28-8-6-9-29(48-33(43)21(3)4)30(28)23-12-10-22(11-13-23)16-27(31(40)41)38-34(44)35(5)14-7-15-39(35)49(45,46)26-18-24(36)17-25(37)19-26/h6,8-13,17-21,27H,7,14-16H2,1-5H3,(H,38,44)(H,40,41)/t27-,35-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105399
PNG
((S)-2-{[(S)-2-(3,4-Dimethoxy-benzenesulfonyl)-1,2,...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C31H30N2O7S/c1-39-28-14-13-25(18-29(28)40-2)41(37,38)33-19-24-10-6-5-9-23(24)17-27(33)30(34)32-26(31(35)36)16-20-11-12-21-7-3-4-8-22(21)15-20/h3-15,18,26-27H,16-17,19H2,1-2H3,(H,32,34)(H,35,36)/t26-,27-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50105398
PNG
((S)-2-{[(S)-2-(3,5-Dichloro-benzenesulfonyl)-1,2,3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(O)=O
Show InChI InChI=1S/C22H24Cl2N2O5S/c1-2-3-8-19(22(28)29)25-21(27)20-9-14-6-4-5-7-15(14)13-26(20)32(30,31)18-11-16(23)10-17(24)12-18/h4-7,10-12,19-20H,2-3,8-9,13H2,1H3,(H,25,27)(H,28,29)/t19-,20-/m0/s1
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n/an/a 10n/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
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