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Compile Data Set for Download or QSAR

Found 969 hits with Last Name = 'de laszlo' and Initial = 'se'   
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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50116289
PNG
(2-[(1-Benzenesulfonyl-pyrrolidine-2-carbonyl)-amin...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O7S/c1-36-24-11-6-12-25(37-2)26(24)20-15-13-19(14-16-20)18-22(28(32)33)29-27(31)23-10-7-17-30(23)38(34,35)21-8-4-3-5-9-21/h3-6,8-9,11-16,22-23H,7,10,17-18H2,1-2H3,(H,29,31)(H,32,33)
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n/an/a 0.0500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2205-8 (2002)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Type-2 angiotensin II receptor


(RAT)		BDBM50282708
PNG
(CHEMBL289472 | Thiophene-2-carboxylic acid benzyl-...)
Show SMILES CCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)N(Cc1ccccc1)C(=O)c1cccs1
Show InChI InChI=1S/C36H29N7O2S/c1-2-33-37-31-19-18-27(42(22-24-9-4-3-5-10-24)36(45)32-13-8-20-46-32)21-30(31)35(44)43(33)23-25-14-16-26(17-15-25)28-11-6-7-12-29(28)34-38-40-41-39-34/h3-21H,2,22-23H2,1H3,(H,38,39,40,41)
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n/an/a 0.0600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane

Bioorg Med Chem Lett 4: 1479-1484 (1994)


Article DOI: 10.1016/S0960-894X(01)80517-5
BindingDB Entry DOI: 10.7270/Q2BC401G
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50124226
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[1-((S)-4-flu...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2ccc(F)cc2)C(O)=O)cc1
Show InChI InChI=1S/C29H30FNO7S/c1-37-24-6-5-7-25(38-2)26(24)20-10-8-19(9-11-20)18-23(27(32)33)31-28(34)29(16-3-4-17-29)39(35,36)22-14-12-21(30)13-15-22/h5-15,23H,3-4,16-18H2,1-2H3,(H,31,34)(H,32,33)/t23-/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50105372
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50105375
PNG
((S)-3-(2'-Carbamoyl-biphenyl-4-yl)-2-{[(S)-1-(3,5-...)
Show SMILES NC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H25Cl2N3O6S/c28-18-13-19(29)15-20(14-18)39(37,38)32-11-3-6-24(32)26(34)31-23(27(35)36)12-16-7-9-17(10-8-16)21-4-1-2-5-22(21)25(30)33/h1-2,4-5,7-10,13-15,23-24H,3,6,11-12H2,(H2,30,33)(H,31,34)(H,35,36)/t23-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50041969
PNG
(3-{2-Butyl-4-oxo-3-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C31H34N8O2/c1-5-6-11-28-33-27-17-16-23(32-31(41)38(4)20(2)3)18-26(27)30(40)39(28)19-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29-34-36-37-35-29/h7-10,12-18,20H,5-6,11,19H2,1-4H3,(H,32,41)(H,34,35,36,37)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-Ang II without BSA

J Med Chem 36: 3207-10 (1993)


BindingDB Entry DOI: 10.7270/Q2QR4W6P
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50041969
PNG
(3-{2-Butyl-4-oxo-3-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C31H34N8O2/c1-5-6-11-28-33-27-17-16-23(32-31(41)38(4)20(2)3)18-26(27)30(40)39(28)19-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29-34-36-37-35-29/h7-10,12-18,20H,5-6,11,19H2,1-4H3,(H,32,41)(H,34,35,36,37)
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TBA

Curated by ChEMBL


Assay Description
Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane

Bioorg Med Chem Lett 4: 1479-1484 (1994)


Article DOI: 10.1016/S0960-894X(01)80517-5
BindingDB Entry DOI: 10.7270/Q2BC401G
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50041969
PNG
(3-{2-Butyl-4-oxo-3-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C31H34N8O2/c1-5-6-11-28-33-27-17-16-23(32-31(41)38(4)20(2)3)18-26(27)30(40)39(28)19-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29-34-36-37-35-29/h7-10,12-18,20H,5-6,11,19H2,1-4H3,(H,32,41)(H,34,35,36,37)
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TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta

Bioorg Med Chem Lett 3: 1299-1304 (1993)


Article DOI: 10.1016/S0960-894X(00)80335-2
BindingDB Entry DOI: 10.7270/Q29P31KG
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50283305
PNG
(3'-Fluoro-4'-[6-(3-isopropyl-ureido)-4-oxo-2-propy...)
Show SMILES CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)c1ccc(CC)cc1F
Show InChI InChI=1S/C37H37F2N5O5S/c1-5-9-34-42-32-17-15-26(41-37(47)40-22(3)4)20-29(32)36(46)44(34)21-25-14-13-24(19-30(25)38)27-10-7-8-11-33(27)50(48,49)43-35(45)28-16-12-23(6-2)18-31(28)39/h7-8,10-20,22H,5-6,9,21H2,1-4H3,(H,43,45)(H2,40,41,47)
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TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rat adrenal membrane

Bioorg Med Chem Lett 4: 2337-2342 (1994)


Article DOI: 10.1016/0960-894X(94)85036-4
BindingDB Entry DOI: 10.7270/Q2X066Z9
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50116298
PNG
(2-[(1-Benzenesulfonyl-cyclopentanecarbonyl)-amino]...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(CCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO7S/c1-36-24-11-8-12-25(37-2)26(24)21-15-13-20(14-16-21)19-23(27(31)32)30-28(33)29(17-6-7-18-29)38(34,35)22-9-4-3-5-10-22/h3-5,8-16,23H,6-7,17-19H2,1-2H3,(H,30,33)(H,31,32)
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2205-8 (2002)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		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
Type-1 angiotensin II receptor


(RABBIT)		BDBM50282470
PNG
(CHEMBL353037 | Quinazolinone Analog)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
Show InChI InChI=1S/C33H39N5O6S/c1-5-7-19-44-33(41)37-45(42,43)29-12-9-8-11-26(29)24-15-13-23(14-16-24)21-38-30(10-6-2)36-28-18-17-25(20-27(28)31(38)39)35-32(40)34-22(3)4/h8-9,11-18,20,22H,5-7,10,19,21H2,1-4H3,(H,37,41)(H2,34,35,40)
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TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane

Bioorg Med Chem Lett 4: 81-86 (1994)


Article DOI: 10.1016/S0960-894X(01)81126-4
BindingDB Entry DOI: 10.7270/Q2D79BBS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50124228
PNG
(2-{[3-((S)-3-Bromo-benzenesulfonyl)-piperidine-3-c...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cccc(Br)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H31BrN2O7S/c1-38-24-8-4-9-25(39-2)26(24)20-12-10-19(11-13-20)16-23(27(33)34)32-28(35)29(14-5-15-31-18-29)40(36,37)22-7-3-6-21(30)17-22/h3-4,6-13,17,23,31H,5,14-16,18H2,1-2H3,(H,32,35)(H,33,34)/t23-,29?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		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
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


(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
Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells

Bioorg Med Chem Lett 12: 685-8 (2002)


BindingDB Entry DOI: 10.7270/Q2TD9ZM8
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50283319
PNG
(2-Butyl-3-(3-fluoro-2'-(2-cyclopropylethyloxycarbo...)
Show SMILES CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OCCC1CC1
Show InChI InChI=1S/C36H42FN5O6S/c1-5-6-11-33-39-31-17-16-27(38-35(44)41(4)23(2)3)21-29(31)34(43)42(33)22-26-15-14-25(20-30(26)37)28-9-7-8-10-32(28)49(46,47)40-36(45)48-19-18-24-12-13-24/h7-10,14-17,20-21,23-24H,5-6,11-13,18-19,22H2,1-4H3,(H,38,44)(H,40,45)
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TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory concentration of the compound against Angiotensin II receptor, type 1 of rabbit aorta membrane

Bioorg Med Chem Lett 4: 2337-2342 (1994)


Article DOI: 10.1016/0960-894X(94)85036-4
BindingDB Entry DOI: 10.7270/Q2X066Z9
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50283317
PNG
(2-Propyl-3-(3-fluoro-2'-(3-methylbutyloxycarbonyla...)
Show SMILES CCCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OCCC(C)C
Show InChI InChI=1S/C35H40FN5O7S/c1-4-7-32-38-30-13-12-26(37-34(43)40-15-18-47-19-16-40)21-28(30)33(42)41(32)22-25-11-10-24(20-29(25)36)27-8-5-6-9-31(27)49(45,46)39-35(44)48-17-14-23(2)3/h5-6,8-13,20-21,23H,4,7,14-19,22H2,1-3H3,(H,37,43)(H,39,44)
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TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory concentration of the compound against Angiotensin II, type 2 of rat midbrain membrane

Bioorg Med Chem Lett 4: 2337-2342 (1994)


Article DOI: 10.1016/0960-894X(94)85036-4
BindingDB Entry DOI: 10.7270/Q2X066Z9
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50283310
PNG
(4'-[2-Ethyl-6-(3-isopropyl-3-methyl-ureido)-4-oxo-...)
Show SMILES CCc1ccc(cc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)c(F)c1
Show InChI InChI=1S/C37H38FN5O5S/c1-6-24-12-14-25(15-13-24)35(44)41-49(47,48)33-11-9-8-10-29(33)26-16-17-27(31(38)20-26)22-43-34(7-2)40-32-19-18-28(21-30(32)36(43)45)39-37(46)42(5)23(3)4/h8-21,23H,6-7,22H2,1-5H3,(H,39,46)(H,41,44)
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TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory concentration of the compound against Angiotensin II, type 2 of rat midbrain membrane

Bioorg Med Chem Lett 4: 2337-2342 (1994)


Article DOI: 10.1016/0960-894X(94)85036-4
BindingDB Entry DOI: 10.7270/Q2X066Z9
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


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

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50283300
PNG
(2-Butyl-3-(3-fluoro-2'-(3-methylbutyloxycarbonylam...)
Show SMILES CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)OCCC(C)C
Show InChI InChI=1S/C36H44FN5O6S/c1-7-8-13-33-39-31-17-16-27(38-35(44)41(6)24(4)5)21-29(31)34(43)42(33)22-26-15-14-25(20-30(26)37)28-11-9-10-12-32(28)49(46,47)40-36(45)48-19-18-23(2)3/h9-12,14-17,20-21,23-24H,7-8,13,18-19,22H2,1-6H3,(H,38,44)(H,40,45)
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TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory concentration of the compound against Angiotensin II, type 2 of rat midbrain membrane

Bioorg Med Chem Lett 4: 2337-2342 (1994)


Article DOI: 10.1016/0960-894X(94)85036-4
BindingDB Entry DOI: 10.7270/Q2X066Z9
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50283312
PNG
(4'-[2-Ethyl-6-(3-isopropyl-ureido)-4-oxo-4H-quinaz...)
Show SMILES CCc1ccc(C(=O)NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(CC)nc4ccc(NC(=O)NC(C)C)cc4c3=O)c(F)c2)c(F)c1
Show InChI InChI=1S/C36H35F2N5O5S/c1-5-22-11-15-27(30(38)17-22)34(44)42-49(47,48)32-10-8-7-9-26(32)23-12-13-24(29(37)18-23)20-43-33(6-2)41-31-16-14-25(19-28(31)35(43)45)40-36(46)39-21(3)4/h7-19,21H,5-6,20H2,1-4H3,(H,42,44)(H2,39,40,46)
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TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory concentration of the compound against AT2 receptor of rat adrenal membrane

Bioorg Med Chem Lett 4: 2337-2342 (1994)


Article DOI: 10.1016/0960-894X(94)85036-4
BindingDB Entry DOI: 10.7270/Q2X066Z9
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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



Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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
Type-1 angiotensin II receptor


(RABBIT)		BDBM50282453
PNG
(CHEMBL353800 | Quinazolinone Analog)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
Show InChI InChI=1S/C34H41N5O6S/c1-5-7-13-31-37-29-19-18-26(36-33(41)35-23(3)4)21-28(29)32(40)39(31)22-24-14-16-25(17-15-24)27-11-9-10-12-30(27)46(43,44)38-34(42)45-20-8-6-2/h9-12,14-19,21,23H,5-8,13,20,22H2,1-4H3,(H,38,42)(H2,35,36,41)
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TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane

Bioorg Med Chem Lett 4: 81-86 (1994)


Article DOI: 10.1016/S0960-894X(01)81126-4
BindingDB Entry DOI: 10.7270/Q2D79BBS
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50282468
PNG
(4'-[2-Butyl-6-(3-isopropyl-ureido)-4-oxo-4H-quinaz...)
Show SMILES CCCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1
Show InChI InChI=1S/C36H37N5O5S/c1-4-5-15-33-39-31-21-20-28(38-36(44)37-24(2)3)22-30(31)35(43)41(33)23-25-16-18-26(19-17-25)29-13-9-10-14-32(29)47(45,46)40-34(42)27-11-7-6-8-12-27/h6-14,16-22,24H,4-5,15,23H2,1-3H3,(H,40,42)(H2,37,38,44)
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TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane

Bioorg Med Chem Lett 4: 81-86 (1994)


Article DOI: 10.1016/S0960-894X(01)81126-4
BindingDB Entry DOI: 10.7270/Q2D79BBS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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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n/an/a 0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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



Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(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
Integrin alpha-4/beta-1


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



Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50116291
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-py...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cnccn2)C(O)=O)cc1
Show InChI InChI=1S/C26H28N4O5/c1-34-21-6-3-7-22(35-2)24(21)18-10-8-17(9-11-18)15-19(26(32)33)29-25(31)20-5-4-14-30(20)23-16-27-12-13-28-23/h3,6-13,16,19-20H,4-5,14-15H2,1-2H3,(H,29,31)(H,32,33)/t19-,20-/m0/s1
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n/an/a 0.170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2205-8 (2002)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50282466
PNG
(CHEMBL354779 | Quinazolinone Analog)
Show SMILES CCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
Show InChI InChI=1S/C35H43N5O6S/c1-5-7-11-21-46-35(43)39-47(44,45)31-13-10-9-12-28(31)26-17-15-25(16-18-26)23-40-32(14-8-6-2)38-30-20-19-27(22-29(30)33(40)41)37-34(42)36-24(3)4/h9-10,12-13,15-20,22,24H,5-8,11,14,21,23H2,1-4H3,(H,39,43)(H2,36,37,42)
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TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane

Bioorg Med Chem Lett 4: 81-86 (1994)


Article DOI: 10.1016/S0960-894X(01)81126-4
BindingDB Entry DOI: 10.7270/Q2D79BBS
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50283316
PNG
(3'-Fluoro-4'-[6-(3-isopropyl-ureido)-4-oxo-2-propy...)
Show SMILES CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(cc1F)-c1ccccc1S(=O)(=O)NC(=O)COCC(C)C
Show InChI InChI=1S/C34H40FN5O6S/c1-6-9-31-38-29-15-14-25(37-34(43)36-22(4)5)17-27(29)33(42)40(31)18-24-13-12-23(16-28(24)35)26-10-7-8-11-30(26)47(44,45)39-32(41)20-46-19-21(2)3/h7-8,10-17,21-22H,6,9,18-20H2,1-5H3,(H,39,41)(H2,36,37,43)
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n/an/a 0.170n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory concentration of the compound against Angiotensin II, type 2 of rat midbrain membrane

Bioorg Med Chem Lett 4: 2337-2342 (1994)


Article DOI: 10.1016/0960-894X(94)85036-4
BindingDB Entry DOI: 10.7270/Q2X066Z9
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50282472
PNG
(CHEMBL169221 | Quinazolinone Analog)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NCC)cc3c2=O)cc1
Show InChI InChI=1S/C32H37N5O6S/c1-4-7-19-43-32(40)36-44(41,42)28-12-9-8-11-25(28)23-15-13-22(14-16-23)21-37-29(10-5-2)35-27-18-17-24(20-26(27)30(37)38)34-31(39)33-6-3/h8-9,11-18,20H,4-7,10,19,21H2,1-3H3,(H,36,40)(H2,33,34,39)
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TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane

Bioorg Med Chem Lett 4: 81-86 (1994)


Article DOI: 10.1016/S0960-894X(01)81126-4
BindingDB Entry DOI: 10.7270/Q2D79BBS
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50282464
PNG
(CHEMBL169568 | Quinazolinone Analog)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NCCC)cc3c2=O)cc1
Show InChI InChI=1S/C33H39N5O6S/c1-4-7-20-44-33(41)37-45(42,43)29-12-9-8-11-26(29)24-15-13-23(14-16-24)22-38-30(10-5-2)36-28-18-17-25(21-27(28)31(38)39)35-32(40)34-19-6-3/h8-9,11-18,21H,4-7,10,19-20,22H2,1-3H3,(H,37,41)(H2,34,35,40)
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TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane

Bioorg Med Chem Lett 4: 81-86 (1994)


Article DOI: 10.1016/S0960-894X(01)81126-4
BindingDB Entry DOI: 10.7270/Q2D79BBS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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



Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


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



Merck Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50283312
PNG
(4'-[2-Ethyl-6-(3-isopropyl-ureido)-4-oxo-4H-quinaz...)
Show SMILES CCc1ccc(C(=O)NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(CC)nc4ccc(NC(=O)NC(C)C)cc4c3=O)c(F)c2)c(F)c1
Show InChI InChI=1S/C36H35F2N5O5S/c1-5-22-11-15-27(30(38)17-22)34(44)42-49(47,48)32-10-8-7-9-26(32)23-12-13-24(29(37)18-23)20-43-33(6-2)41-31-16-14-25(19-28(31)35(43)45)40-36(46)39-21(3)4/h7-19,21H,5-6,20H2,1-4H3,(H,42,44)(H2,39,40,46)
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TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory concentration of the compound against Angiotensin II receptor, type 1 of rabbit aorta membrane

Bioorg Med Chem Lett 4: 2337-2342 (1994)


Article DOI: 10.1016/0960-894X(94)85036-4
BindingDB Entry DOI: 10.7270/Q2X066Z9
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(RABBIT)		BDBM50282462
PNG
(CHEMBL352503 | Quinazolinone Analog)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)CCCC)cc3c2=O)cc1
Show InChI InChI=1S/C34H40N4O6S/c1-4-7-14-32(39)35-26-19-20-29-28(22-26)33(40)38(31(36-29)11-6-3)23-24-15-17-25(18-16-24)27-12-9-10-13-30(27)45(42,43)37-34(41)44-21-8-5-2/h9-10,12-13,15-20,22H,4-8,11,14,21,23H2,1-3H3,(H,35,39)(H,37,41)
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Article
n/an/a 0.190n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane

Bioorg Med Chem Lett 4: 81-86 (1994)


Article DOI: 10.1016/S0960-894X(01)81126-4
BindingDB Entry DOI: 10.7270/Q2D79BBS
More data for this
Ligand-Target Pair
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