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Compile Data Set for Download or QSAR

Found 962 hits with Last Name = 'stearns' and Initial = 'r'   
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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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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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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n/an/a 0.130n/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))
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))
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))
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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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
Renin


(Homo sapiens (Human))
BDBM50003168
PNG
(2-Benzyl-N-(6-cyclohexylmethyl-7-hydroxy-10-morpho...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C37H57N3O10S/c1-37(2,3)51(46,47)25-28(21-26-11-6-4-7-12-26)34(43)39-31-24-49-32(41)16-10-15-29(23-40-17-19-48-20-18-40)50-36(45)33(42)30(38-35(31)44)22-27-13-8-5-9-14-27/h4,6-7,11-12,27-31,33,42H,5,8-10,13-25H2,1-3H3,(H,38,44)(H,39,43)/t28-,29-,30+,31+,33-/m1/s1
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n/an/a 0.200n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
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))
BDBM50108325
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-24(2,3)34-18-8-6-15(7-9-18)11-20(23(30)31)27-22(29)21-5-4-10-28(21)35(32,33)19-13-16(25)12-17(26)14-19/h6-9,12-14,20-21H,4-5,10-11H2,1-3H3,(H,27,29)(H,30,31)/t20-,21-/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
Inhibition of MadCAM-Ig binding to alpha-4 beta-7 integrin


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
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))
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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n/an/a 0.230n/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
Renin


(Homo sapiens (Human))
BDBM50003195
PNG
(CHEMBL126115 | [1-(6-Cyclohexylmethyl-7-hydroxy-10...)
Show SMILES CC(C)(C)CC(=O)NCCOC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C41H63N5O11/c1-41(2,3)25-34(47)42-17-20-55-40(53)45-32(24-29-13-8-5-9-14-29)37(50)44-33-27-56-35(48)16-10-15-30(26-46-18-21-54-22-19-46)57-39(52)36(49)31(43-38(33)51)23-28-11-6-4-7-12-28/h5,8-9,13-14,28,30-33,36,49H,4,6-7,10-12,15-27H2,1-3H3,(H,42,47)(H,43,51)(H,44,50)(H,45,53)/t30-,31+,32?,33+,36-/m1/s1
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n/an/a 0.230n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
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))
BDBM50109899
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CCOc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O6S/c1-2-32-17-7-5-14(6-8-17)19(13-21(27)28)25-22(29)20-4-3-9-26(20)33(30,31)18-11-15(23)10-16(24)12-18/h5-8,10-12,19-20H,2-4,9,13H2,1H3,(H,25,29)(H,27,28)/t19-,20+/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108329
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/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
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
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))
BDBM50109991
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl2N3O7S/c21-13-9-14(22)11-16(10-13)33(31,32)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(6-4-12)25(29)30/h3-6,9-11,17-18H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50119367
PNG
((3R)-N-[(2R)-3-(4-chlorophenyl)-1-{4-cyclohexyl-4-...)
Show SMILES Cn1nnnc1CC1(CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1)C1CCCCC1
Show InChI InChI=1S/C33H42ClN7O2/c1-40-30(37-38-39-40)21-33(26-9-3-2-4-10-26)15-17-41(18-16-33)32(43)29(19-23-11-13-27(34)14-12-23)36-31(42)28-20-24-7-5-6-8-25(24)22-35-28/h5-8,11-14,26,28-29,35H,2-4,9-10,15-22H2,1H3,(H,36,42)/t28-,29-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Evaluated for binding affinity against Melanocortin-4 receptor by displacing [125I]-NDP-alpha-MSH radioligand expressed in CHO cells


J Med Chem 45: 4589-93 (2002)


BindingDB Entry DOI: 10.7270/Q2GT5MH9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109908
PNG
((R)-3-(4-Cyclopropoxy-phenyl)-3-{[(S)-1-(3,5-dichl...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CC2)cc1
Show InChI InChI=1S/C22H22Cl2N2O6S/c23-14-9-15(24)11-18(10-14)33(30,31)26-8-7-20(26)22(29)25-19(12-21(27)28)13-1-3-16(4-2-13)32-17-5-6-17/h1-4,9-11,17,19-20H,5-8,12H2,(H,25,29)(H,27,28)/t19-,20+/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109994
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl2IN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-7-1-2-18(25)19(26)24-17(20(27)28)8-12-3-5-15(23)6-4-12/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/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
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108335
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50168724
PNG
(1-[(R)-2-[((1S,2S)-1-Amino-1,2,3,4-tetrahydro-naph...)
Show SMILES CC(C)(C)NC(=O)C1(CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1CCc2ccccc2[C@H]1N)C1CCCCC1
Show InChI InChI=1S/C36H49ClN4O3/c1-35(2,3)40-34(44)36(26-10-5-4-6-11-26)19-21-41(22-20-36)33(43)30(23-24-13-16-27(37)17-14-24)39-32(42)29-18-15-25-9-7-8-12-28(25)31(29)38/h7-9,12-14,16-17,26,29-31H,4-6,10-11,15,18-23,38H2,1-3H3,(H,39,42)(H,40,44)/t29-,30+,31+/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
Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC4R expressed in CHO cells


Bioorg Med Chem Lett 15: 3430-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.012
BindingDB Entry DOI: 10.7270/Q2959H2N
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108321
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C21H22Cl2N2O6S/c1-31-16-6-4-13(5-7-16)9-18(21(27)28)24-20(26)19-3-2-8-25(19)32(29,30)17-11-14(22)10-15(23)12-17/h4-7,10-12,18-19H,2-3,8-9H2,1H3,(H,24,26)(H,27,28)/t18-,19-/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
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
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))
BDBM50109917
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c1-30-15-4-2-12(3-5-15)17(11-19(25)26)23-20(27)18-6-7-24(18)31(28,29)16-9-13(21)8-14(22)10-16/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,23,27)(H,25,26)/t17-,18+/m1/s1
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n/an/a 0.390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
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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n/an/a 0.400n/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
Renin


(Homo sapiens (Human))
BDBM50003191
PNG
(CHEMBL338008 | [1-(6-Cyclohexylmethyl-7-hydroxy-10...)
Show SMILES O[C@@H]1[C@H](CC2CCCCC2)NC(=O)[C@H](COC(=O)CCC[C@H](CN2CCOCC2)OC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOCC1
Show InChI InChI=1S/C39H59N5O11/c45-34-13-7-12-30(26-44-16-21-52-22-17-44)55-38(49)35(46)31(24-28-8-3-1-4-9-28)40-37(48)33(27-54-34)41-36(47)32(25-29-10-5-2-6-11-29)42-39(50)53-23-18-43-14-19-51-20-15-43/h2,5-6,10-11,28,30-33,35,46H,1,3-4,7-9,12-27H2,(H,40,48)(H,41,47)(H,42,50)/t30-,31+,32+,33+,35-/m1/s1
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n/an/a 0.410n/an/an/an/a7.4n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin inhibition (at pH 7.4)


J Med Chem 35: 3755-73 (1992)


BindingDB Entry DOI: 10.7270/Q26W9BPZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50329956
PNG
(((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrol...)
Show SMILES Cc1cc2[C@H](CC3(CCN(CC3)C(=O)[C@@H]3CN(C[C@H]3c3ccc(F)cc3F)C(C)(C)C)c2cc1Cl)C(C)(C)c1ncnn1C |r|
Show InChI InChI=1S/C35H44ClF2N5O/c1-21-14-24-27(16-29(21)36)35(17-28(24)34(5,6)32-39-20-40-41(32)7)10-12-42(13-11-35)31(44)26-19-43(33(2,3)4)18-25(26)23-9-8-22(37)15-30(23)38/h8-9,14-16,20,25-26,28H,10-13,17-19H2,1-7H3/t25-,26+,28-/m0/s1
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n/an/a 0.410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MC4 receptor


Bioorg Med Chem Lett 20: 6524-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.049
BindingDB Entry DOI: 10.7270/Q24M94SF
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50329959
PNG
((6-chloro-5-methyl-3-(2-(1-methyl-1H-1,2,4-triazol...)
Show SMILES CN(C1C[C@H]([C@@H](C1)c1ccc(F)cc1F)C(=O)N1CCC2(C[C@@H](c3cc(C)c(Cl)cc23)C(C)(C)c2ncnn2C)CC1)C1CCOCC1 |r|
Show InChI InChI=1S/C38H48ClF2N5O2/c1-23-16-30-31(20-33(23)39)38(21-32(30)37(2,3)36-42-22-43-45(36)5)10-12-46(13-11-38)35(47)29-19-26(44(4)25-8-14-48-15-9-25)18-28(29)27-7-6-24(40)17-34(27)41/h6-7,16-17,20,22,25-26,28-29,32H,8-15,18-19,21H2,1-5H3/t26?,28-,29+,32-/m0/s1
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n/an/a 0.430n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human MC4 receptor


Bioorg Med Chem Lett 20: 6524-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.049
BindingDB Entry DOI: 10.7270/Q24M94SF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109987
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CCc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C22H24Cl2N2O5S/c1-2-14-5-7-15(8-6-14)10-19(22(28)29)25-21(27)20-4-3-9-26(20)32(30,31)18-12-16(23)11-17(24)13-18/h5-8,11-13,19-20H,2-4,9-10H2,1H3,(H,25,27)(H,28,29)/t19-,20-/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
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))
BDBM50109965
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl2FN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-7-1-2-18(25)19(26)24-17(20(27)28)8-12-3-5-15(23)6-4-12/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/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
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109993
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H18Cl2F2N2O5S/c21-12-8-13(22)10-14(9-12)32(30,31)26-5-1-2-18(26)19(27)25-17(20(28)29)7-11-3-4-15(23)16(24)6-11/h3-4,6,8-10,17-18H,1-2,5,7H2,(H,25,27)(H,28,29)/t17-,18-/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
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109917
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c1-30-15-4-2-12(3-5-15)17(11-19(25)26)23-20(27)18-6-7-24(18)31(28,29)16-9-13(21)8-14(22)10-16/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,23,27)(H,25,26)/t17-,18+/m1/s1
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n/an/a 0.490n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
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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n/an/a 0.5n/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))
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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PubMed
n/an/a 0.5n/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))
BDBM50109897
PNG
((R)-3-(4-Cyclopentyloxy-phenyl)-3-{[(S)-1-(3,5-dic...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C24H26Cl2N2O6S/c25-16-11-17(26)13-20(12-16)35(32,33)28-10-9-22(28)24(31)27-21(14-23(29)30)15-5-7-19(8-6-15)34-18-3-1-2-4-18/h5-8,11-13,18,21-22H,1-4,9-10,14H2,(H,27,31)(H,29,30)/t21-,22+/m1/s1
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PC cid
PC sid
UniChem
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to alpha4-beta1 (VLA-4) of human RPMI-8866 cells


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
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