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Compile Data Set for Download or QSAR

Found 1340 hits with Last Name = 'chang' and Initial = 'll'   
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
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035429
PNG
(4'-[2-Butyl-6-(3-cyclohexyl-ureido)-benzoimidazol-...)
Show SMILES CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O
Show InChI InChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-19-18-25(34-32(39)33-24-9-5-4-6-10-24)20-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39)
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29n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035458
PNG
(CHEMBL138690 | N-[3-(3-Butyl-4-{2'-[(3,4-dichloro-...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1occ(Cl)c1Cl
Show InChI InChI=1S/C33H30Cl3N5O6S/c1-3-5-10-28-38-41(26-17-22(15-16-24(26)34)37-29(42)4-2)33(44)40(28)18-20-11-13-21(14-12-20)23-8-6-7-9-27(23)48(45,46)39-32(43)31-30(36)25(35)19-47-31/h6-9,11-17,19H,3-5,10,18H2,1-2H3,(H,37,42)(H,39,43)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035434
PNG
(CHEMBL265797 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzo...)
Show SMILES CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C34H31Cl2N5O5S/c1-3-4-13-32-38-41(30-20-25(37-22(2)42)18-19-29(30)36)34(44)40(32)21-23-14-16-24(17-15-23)26-9-6-8-12-31(26)47(45,46)39-33(43)27-10-5-7-11-28(27)35/h5-12,14-20H,3-4,13,21H2,1-2H3,(H,37,42)(H,39,43)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035434
PNG
(CHEMBL265797 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzo...)
Show SMILES CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C34H31Cl2N5O5S/c1-3-4-13-32-38-41(30-20-25(37-22(2)42)18-19-29(30)36)34(44)40(32)21-23-14-16-24(17-15-23)26-9-6-8-12-31(26)47(45,46)39-33(43)27-10-5-7-11-28(27)35/h5-12,14-20H,3-4,13,21H2,1-2H3,(H,37,42)(H,39,43)
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TBA

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta


Bioorg Med Chem Lett 4: 2787-2792 (1994)


Article DOI: 10.1016/S0960-894X(01)80595-3
BindingDB Entry DOI: 10.7270/Q2WS8T68
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50030726
PNG
(3-[4-(2'-Benzoylsulfamoyl-3-fluoro-biphenyl-4-ylme...)
Show SMILES CCCNC(=O)c1ccc(c(c1)-n1nc(CCC)n(Cc2ccc(cc2F)-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)c1=O)C(F)(F)F
Show InChI InChI=1S/C36H33F4N5O5S/c1-3-10-32-42-45(30-21-25(33(46)41-19-4-2)17-18-28(30)36(38,39)40)35(48)44(32)22-26-16-15-24(20-29(26)37)27-13-8-9-14-31(27)51(49,50)43-34(47)23-11-6-5-7-12-23/h5-9,11-18,20-21H,3-4,10,19,22H2,1-2H3,(H,41,46)(H,43,47)
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n/an/a 0.0530n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50030685
PNG
(CHEMBL338888 | Pentanoic acid {4-chloro-3-[3-ethyl...)
Show SMILES CCCCC(=O)Nc1ccc(Cl)c(c1)-n1nc(CC)n(Cc2ccc(cc2F)-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)c1=O
Show InChI InChI=1S/C33H37ClFN5O6S/c1-6-8-13-30(41)36-23-16-17-25(34)27(19-23)40-32(43)39(29(7-2)37-40)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
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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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)


Article DOI: 10.1016/s0960-894x(01)00544-3
BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50030692
PNG
(CHEMBL339672 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzo...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C35H32Cl2FN5O5S/c1-3-5-14-32-40-43(30-20-24(17-18-28(30)37)39-33(44)4-2)35(46)42(32)21-23-16-15-22(19-29(23)38)25-10-7-9-13-31(25)49(47,48)41-34(45)26-11-6-8-12-27(26)36/h6-13,15-20H,3-5,14,21H2,1-2H3,(H,39,44)(H,41,45)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030692
PNG
(CHEMBL339672 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzo...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C35H32Cl2FN5O5S/c1-3-5-14-32-40-43(30-20-24(17-18-28(30)37)39-33(44)4-2)35(46)42(32)21-23-16-15-22(19-29(23)38)25-10-7-9-13-31(25)49(47,48)41-34(45)26-11-6-8-12-27(26)36/h6-13,15-20H,3-5,14,21H2,1-2H3,(H,39,44)(H,41,45)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035444
PNG
(4-[[2'-[N-(tert-Butoxycarbonyl)sulfamoyl]biphenyl-...)
Show SMILES CCCCC(=O)Nc1ccc(Cl)c(c1)-n1nc(CCCC)n(Cc2ccc(cc2)-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)c1=O
Show InChI InChI=1S/C35H42ClN5O6S/c1-6-8-14-31-38-41(29-22-26(20-21-28(29)36)37-32(42)15-9-7-2)34(44)40(31)23-24-16-18-25(19-17-24)27-12-10-11-13-30(27)48(45,46)39-33(43)47-35(3,4)5/h10-13,16-22H,6-9,14-15,23H2,1-5H3,(H,37,42)(H,39,43)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035454
PNG
(CHEMBL343309 | Cyclopropanecarboxylic acid (3-{3-b...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)C3CC3)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C36H33Cl2N5O5S/c1-2-3-12-33-40-43(31-21-26(19-20-30(31)38)39-34(44)25-17-18-25)36(46)42(33)22-23-13-15-24(16-14-23)27-8-5-7-11-32(27)49(47,48)41-35(45)28-9-4-6-10-29(28)37/h4-11,13-16,19-21,25H,2-3,12,17-18,22H2,1H3,(H,39,44)(H,41,45)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
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)


Article DOI: 10.1016/s0960-894x(01)00544-3
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)


Article DOI: 10.1016/s0960-894x(01)00544-3
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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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)


Article DOI: 10.1016/s0960-894x(01)00544-3
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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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)


Article DOI: 10.1016/s0960-894x(01)00544-3
BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50030721
PNG
(4-Bromo-N-butyl-3-{4-[2'-(2,5-dichloro-benzoylsulf...)
Show SMILES CCCCNC(=O)c1ccc(Br)c(c1)-n1nc(CCC)n(Cc2ccc(cc2F)-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)ccc2Cl)c1=O
Show InChI InChI=1S/C36H33BrCl2FN5O5S/c1-3-5-17-41-34(46)23-13-15-28(37)31(19-23)45-36(48)44(33(42-45)8-4-2)21-24-12-11-22(18-30(24)40)26-9-6-7-10-32(26)51(49,50)43-35(47)27-20-25(38)14-16-29(27)39/h6-7,9-16,18-20H,3-5,8,17,21H2,1-2H3,(H,41,46)(H,43,47)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50030693
PNG
(CHEMBL338687 | Pentanoic acid {4-bromo-3-[3-ethyl-...)
Show SMILES CCCCC(=O)Nc1ccc(Br)c(c1)-n1nc(CC)n(Cc2ccc(cc2F)-c2ccccc2S(=O)(=O)NC(=O)OC(C)C)c1=O
Show InChI InChI=1S/C32H35BrFN5O6S/c1-5-7-12-30(40)35-23-15-16-25(33)27(18-23)39-32(42)38(29(6-2)36-39)19-22-14-13-21(17-26(22)34)24-10-8-9-11-28(24)46(43,44)37-31(41)45-20(3)4/h8-11,13-18,20H,5-7,12,19H2,1-4H3,(H,35,40)(H,37,41)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50030684
PNG
(CHEMBL339722 | N-{3-[3-Butyl-4-(3-fluoro-2-(N-t-bu...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)COCC)ccc2Cl)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H39ClFN5O7S/c1-6-8-13-30-38-41(28-19-24(16-17-26(28)35)37-31(42)21-47-7-2)33(44)40(30)20-23-15-14-22(18-27(23)36)25-11-9-10-12-29(25)49(45,46)39-32(43)48-34(3,4)5/h9-12,14-19H,6-8,13,20-21H2,1-5H3,(H,37,42)(H,39,43)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
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)


Article DOI: 10.1016/s0960-894x(01)00544-3
BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50283765
PNG
(CHEMBL321313 | N-{3-[3-Butyl-4-(3-fluoro-2'-(ethyl...)
Show SMILES CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(cc1F)-c1cc(CCC)ccc1S(=O)(=O)NC(=O)OCC
Show InChI InChI=1S/C33H37ClFN5O6S/c1-5-8-10-31-37-40(29-19-25(36-21(4)41)14-15-27(29)34)33(43)39(31)20-24-13-12-23(18-28(24)35)26-17-22(9-6-2)11-16-30(26)47(44,45)38-32(42)46-7-3/h11-19H,5-10,20H2,1-4H3,(H,36,41)(H,38,42)
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TBA

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain


Bioorg Med Chem Lett 4: 2787-2792 (1994)


Article DOI: 10.1016/S0960-894X(01)80595-3
BindingDB Entry DOI: 10.7270/Q2WS8T68
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)


Article DOI: 10.1016/s0960-894x(01)00544-3
BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030684
PNG
(CHEMBL339722 | N-{3-[3-Butyl-4-(3-fluoro-2-(N-t-bu...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)COCC)ccc2Cl)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H39ClFN5O7S/c1-6-8-13-30-38-41(28-19-24(16-17-26(28)35)37-31(42)21-47-7-2)33(44)40(30)20-23-15-14-22(18-27(23)36)25-11-9-10-12-29(25)49(45,46)39-32(43)48-34(3,4)5/h9-12,14-19H,6-8,13,20-21H2,1-5H3,(H,37,42)(H,39,43)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035439
PNG
(CHEMBL343142 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzo...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC(C)C)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C37H37Cl2N5O5S/c1-4-5-14-34-41-44(32-22-27(19-20-31(32)39)40-35(45)21-24(2)3)37(47)43(34)23-25-15-17-26(18-16-25)28-10-7-9-13-33(28)50(48,49)42-36(46)29-11-6-8-12-30(29)38/h6-13,15-20,22,24H,4-5,14,21,23H2,1-3H3,(H,40,45)(H,42,46)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035445
PNG
(4'-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C33H28ClF3N4O4S/c1-2-3-16-30-38-41(28-14-8-6-12-26(28)33(35,36)37)32(43)40(30)21-22-17-19-23(20-18-22)24-10-5-9-15-29(24)46(44,45)39-31(42)25-11-4-7-13-27(25)34/h4-15,17-20H,2-3,16,21H2,1H3,(H,39,42)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII


J Med Chem 37: 2808-24 (1994)


Article DOI: 10.1021/jm00043a020
BindingDB Entry DOI: 10.7270/Q2M907QM
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035456
PNG
(CHEMBL341934 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzo...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CCC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C36H35Cl2N5O5S/c1-3-5-15-33-40-43(31-22-26(20-21-30(31)38)39-34(44)10-4-2)36(46)42(33)23-24-16-18-25(19-17-24)27-11-7-9-14-32(27)49(47,48)41-35(45)28-12-6-8-13-29(28)37/h6-9,11-14,16-22H,3-5,10,15,23H2,1-2H3,(H,39,44)(H,41,45)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
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)


Article DOI: 10.1016/s0960-894x(01)00544-3
BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035445
PNG
(4'-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C33H28ClF3N4O4S/c1-2-3-16-30-38-41(28-14-8-6-12-26(28)33(35,36)37)32(43)40(30)21-22-17-19-23(20-18-22)24-10-5-9-15-29(24)46(44,45)39-31(42)25-11-4-7-13-27(25)34/h4-15,17-20H,2-3,16,21H2,1H3,(H,39,42)
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TBA

Curated by ChEMBL


Assay Description
In vitro ability of the compound to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta


Bioorg Med Chem Lett 4: 2787-2792 (1994)


Article DOI: 10.1016/S0960-894X(01)80595-3
BindingDB Entry DOI: 10.7270/Q2WS8T68
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50283763
PNG
(CHEMBL321531 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzo...)
Show SMILES CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(cc1F)-c1cc(CCC)ccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C37H36Cl2FN5O5S/c1-4-6-12-35-42-45(33-21-27(41-23(3)46)16-17-31(33)39)37(48)44(35)22-26-15-14-25(20-32(26)40)29-19-24(9-5-2)13-18-34(29)51(49,50)43-36(47)28-10-7-8-11-30(28)38/h7-8,10-11,13-21H,4-6,9,12,22H2,1-3H3,(H,41,46)(H,43,47)
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TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against AT1 receptor from rat adrenal tissues


Bioorg Med Chem Lett 4: 2787-2792 (1994)


Article DOI: 10.1016/S0960-894X(01)80595-3
BindingDB Entry DOI: 10.7270/Q2WS8T68
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035445
PNG
(4'-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C33H28ClF3N4O4S/c1-2-3-16-30-38-41(28-14-8-6-12-26(28)33(35,36)37)32(43)40(30)21-22-17-19-23(20-18-22)24-10-5-9-15-29(24)46(44,45)39-31(42)25-11-4-7-13-27(25)34/h4-15,17-20H,2-3,16,21H2,1H3,(H,39,42)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030729
PNG
(CHEMBL124771 | N-{4-Bromo-3-[3-butyl-4-(3-fluoro-2...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H37BrFN5O6S/c1-6-8-13-29-37-40(27-19-23(16-17-25(27)34)36-30(41)7-2)32(43)39(29)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50030711
PNG
(CHEMBL338027 | L-163958 | Pentanoic acid {4-bromo-...)
Show SMILES CCCCC(=O)Nc1ccc(Br)c(c1)-n1nc(CC)n(Cc2ccc(cc2F)-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)c1=O
Show InChI InChI=1S/C33H37BrFN5O6S/c1-6-8-13-30(41)36-23-16-17-25(34)27(19-23)40-32(43)39(29(7-2)37-40)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035430
PNG
(CHEMBL140708 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzo...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)Cc3ccccc3)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C40H35Cl2N5O5S/c1-2-3-17-37-44-47(35-25-30(22-23-34(35)42)43-38(48)24-27-11-5-4-6-12-27)40(50)46(37)26-28-18-20-29(21-19-28)31-13-8-10-16-36(31)53(51,52)45-39(49)32-14-7-9-15-33(32)41/h4-16,18-23,25H,2-3,17,24,26H2,1H3,(H,43,48)(H,45,49)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030718
PNG
(CHEMBL332576 | N-{3-[3-Butyl-4-(3-fluoro-2-(N-t-bu...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OCC
Show InChI InChI=1S/C32H33F4N5O6S/c1-4-7-12-28-38-41(26-18-22(37-29(42)5-2)15-16-24(26)32(34,35)36)31(44)40(28)19-21-14-13-20(17-25(21)33)23-10-8-9-11-27(23)48(45,46)39-30(43)47-6-3/h8-11,13-18H,4-7,12,19H2,1-3H3,(H,37,42)(H,39,43)
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50039862
PNG
(4'-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5...)
Show SMILES CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1F
Show InChI InChI=1S/C33H28F4N4O4S/c1-2-3-16-30-38-41(28-14-8-6-12-26(28)33(35,36)37)32(43)40(30)21-22-17-19-23(20-18-22)24-10-5-9-15-29(24)46(44,45)39-31(42)25-11-4-7-13-27(25)34/h4-15,17-20H,2-3,16,21H2,1H3,(H,39,42)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII


J Med Chem 37: 2808-24 (1994)


Article DOI: 10.1021/jm00043a020
BindingDB Entry DOI: 10.7270/Q2M907QM
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030687
PNG
(CHEMBL339256 | N-(3-{3-Butyl-4-[2'-(2-chloro-benzo...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C36H32ClF4N5O5S/c1-3-5-14-32-43-46(30-20-24(42-33(47)4-2)17-18-27(30)36(39,40)41)35(49)45(32)21-23-16-15-22(19-29(23)38)25-10-7-9-13-31(25)52(50,51)44-34(48)26-11-6-8-12-28(26)37/h6-13,15-20H,3-5,14,21H2,1-2H3,(H,42,47)(H,44,48)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030728
PNG
(CHEMBL339605 | N-{3-[3-Butyl-4-(3-fluoro-2'-(N-t-b...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H37ClFN5O6S/c1-6-8-13-29-37-40(27-19-23(16-17-25(27)34)36-30(41)7-2)32(43)39(29)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108323
PNG
(CHEMBL43213 | Morpholine-4-carboxylic acid 4-((S)-...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCOCC2)cc1)C(O)=O
Show InChI InChI=1S/C26H29Cl2N3O8S/c1-26(7-2-8-31(26)40(36,37)21-15-18(27)14-19(28)16-21)24(34)29-22(23(32)33)13-17-3-5-20(6-4-17)39-25(35)30-9-11-38-12-10-30/h3-6,14-16,22H,2,7-13H2,1H3,(H,29,34)(H,32,33)/t22-,26-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...


Bioorg Med Chem Lett 12: 159-63 (2001)


Article DOI: 10.1016/s0960-894x(01)00710-7
BindingDB Entry DOI: 10.7270/Q2WS8SJB
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)


Article DOI: 10.1016/s0960-894x(01)00544-3
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
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)


Article DOI: 10.1016/s0960-894x(01)00544-3
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)


Article DOI: 10.1016/s0960-894x(01)00544-3
BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108331
PNG
(CHEMBL44204 | Pyrrolidine-1-carboxylic acid 4-((S)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C25H27Cl2N3O7S/c26-17-13-18(27)15-20(14-17)38(35,36)30-11-3-4-22(30)23(31)28-21(24(32)33)12-16-5-7-19(8-6-16)37-25(34)29-9-1-2-10-29/h5-8,13-15,21-22H,1-4,9-12H2,(H,28,31)(H,32,33)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...


Bioorg Med Chem Lett 12: 159-63 (2001)


Article DOI: 10.1016/s0960-894x(01)00710-7
BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108336
PNG
((S)-3-(4-tert-Butoxycarbonylmethoxy-phenyl)-2-{[(S...)
Show SMILES CC(C)(C)OC(=O)COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C26H30Cl2N2O8S/c1-26(2,3)38-23(31)15-37-19-8-6-16(7-9-19)11-21(25(33)34)29-24(32)22-5-4-10-30(22)39(35,36)20-13-17(27)12-18(28)14-20/h6-9,12-14,21-22H,4-5,10-11,15H2,1-3H3,(H,29,32)(H,33,34)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...


Bioorg Med Chem Lett 12: 159-63 (2001)


Article DOI: 10.1016/s0960-894x(01)00710-7
BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50030700
PNG
(CHEMBL436396 | N-{4-Bromo-3-[4-(3-fluoro-2'-(N-t-b...)
Show SMILES CCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C32H35BrFN5O6S/c1-6-10-28-36-39(26-18-22(15-16-24(26)33)35-29(40)7-2)31(42)38(28)19-21-14-13-20(17-25(21)34)23-11-8-9-12-27(23)46(43,44)37-30(41)45-32(3,4)5/h8-9,11-18H,6-7,10,19H2,1-5H3,(H,35,40)(H,37,41)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030710
PNG
(CHEMBL332909 | N-{3-[4-(2'-Benzoylsulfamoyl-3-fluo...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1
Show InChI InChI=1S/C36H33F4N5O5S/c1-3-5-15-32-42-45(30-21-26(41-33(46)4-2)18-19-28(30)36(38,39)40)35(48)44(32)22-25-17-16-24(20-29(25)37)27-13-9-10-14-31(27)51(49,50)43-34(47)23-11-7-6-8-12-23/h6-14,16-21H,3-5,15,22H2,1-2H3,(H,41,46)(H,43,47)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030731
PNG
(CHEMBL338101 | N-Butyl-3-{3-butyl-4-[2'-(2-chloro-...)
Show SMILES CCCCNC(=O)c1ccc(Cl)c(c1)-n1nc(CCCC)n(Cc2ccc(cc2)-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)c1=O
Show InChI InChI=1S/C37H37Cl2N5O5S/c1-3-5-15-34-41-44(32-23-27(20-21-31(32)39)35(45)40-22-6-4-2)37(47)43(34)24-25-16-18-26(19-17-25)28-11-8-10-14-33(28)50(48,49)42-36(46)29-12-7-9-13-30(29)38/h7-14,16-21,23H,3-6,15,22,24H2,1-2H3,(H,40,45)(H,42,46)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50030731
PNG
(CHEMBL338101 | N-Butyl-3-{3-butyl-4-[2'-(2-chloro-...)
Show SMILES CCCCNC(=O)c1ccc(Cl)c(c1)-n1nc(CCCC)n(Cc2ccc(cc2)-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)c1=O
Show InChI InChI=1S/C37H37Cl2N5O5S/c1-3-5-15-34-41-44(32-23-27(20-21-31(32)39)35(45)40-22-6-4-2)37(47)43(34)24-25-16-18-26(19-17-25)28-11-8-10-14-33(28)50(48,49)42-36(46)29-12-7-9-13-30(29)38/h7-14,16-21,23H,3-6,15,22,24H2,1-2H3,(H,40,45)(H,42,46)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Angiotensin II type 1a (AT-1a) receptor


(RABBIT)
BDBM50035462
PNG
(4'-{3-Butyl-1-[2-chloro-5-(3-propyl-ureido)-phenyl...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)NCCC)ccc2Cl)c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C36H36Cl2N6O5S/c1-3-5-14-33-41-44(31-22-26(19-20-30(31)38)40-35(46)39-21-4-2)36(47)43(33)23-24-15-17-25(18-16-24)27-10-7-9-13-32(27)50(48,49)42-34(45)28-11-6-8-12-29(28)37/h6-13,15-20,22H,3-5,14,21,23H2,1-2H3,(H,42,45)(H2,39,40,46)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a...


J Med Chem 37: 4464-78 (1995)


Article DOI: 10.1021/jm00052a006
BindingDB Entry DOI: 10.7270/Q2WD3ZK5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108338
PNG
(CHEMBL288474 | Pyrrolidine-1-carboxylic acid 4-{(S...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H29N3O7S/c29-23(22-9-6-16-28(22)36(33,34)20-7-2-1-3-8-20)26-21(24(30)31)17-18-10-12-19(13-11-18)35-25(32)27-14-4-5-15-27/h1-3,7-8,10-13,21-22H,4-6,9,14-17H2,(H,26,29)(H,30,31)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...


Bioorg Med Chem Lett 12: 159-63 (2001)


Article DOI: 10.1016/s0960-894x(01)00710-7
BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50030698
PNG
(CHEMBL435811 | N-{3-[3-Butyl-4-(3-fluoro-2'-(N-t-b...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CCOC)ccc2Cl)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H39ClFN5O7S/c1-6-7-12-30-38-41(28-20-24(15-16-26(28)35)37-31(42)17-18-47-5)33(44)40(30)21-23-14-13-22(19-27(23)36)25-10-8-9-11-29(25)49(45,46)39-32(43)48-34(2,3)4/h8-11,13-16,19-20H,6-7,12,17-18,21H2,1-5H3,(H,37,42)(H,39,43)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50030710
PNG
(CHEMBL332909 | N-{3-[4-(2'-Benzoylsulfamoyl-3-fluo...)
Show SMILES CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1
Show InChI InChI=1S/C36H33F4N5O5S/c1-3-5-15-32-42-45(30-21-26(41-33(46)4-2)18-19-28(30)36(38,39)40)35(48)44(32)22-25-17-16-24(20-29(25)37)27-13-9-10-14-31(27)51(49,50)43-34(47)23-11-7-6-8-12-23/h6-14,16-21H,3-5,15,22H2,1-2H3,(H,41,46)(H,43,47)
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.


J Med Chem 38: 3741-58 (1995)


Article DOI: 10.1021/jm00019a004
BindingDB Entry DOI: 10.7270/Q2Q81C35
More data for this
Ligand-Target Pair
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