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Compile Data Set for Download or QSAR

Found 253 hits with Last Name = 'aoyama' and Initial = 'a'   
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))		BDBM50157445
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES CCCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H40Cl2N2O5/c1-7-17-43-29-16-13-23(19-28(29)38(20-21(2)3)33(42)34(4,5)6)25(32(40)41)18-22-11-14-24(15-12-22)37-31(39)30-26(35)9-8-10-27(30)36/h8-16,19,21,25H,7,17-18,20H2,1-6H3,(H,37,39)(H,40,41)
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n/an/a 0.100n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157461
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES CCc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C32H37Cl2N3O4/c1-7-21-10-11-22(15-27(21)37(18-19(2)3)31(41)32(4,5)6)24(30(39)40)14-20-8-12-23(13-9-20)36-29(38)28-25(33)16-35-17-26(28)34/h8-13,15-17,19,24H,7,14,18H2,1-6H3,(H,36,38)(H,39,40)
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n/an/a 0.100n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157458
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES CCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C32H37Cl2N3O5/c1-7-42-27-13-10-21(15-26(27)37(18-19(2)3)31(41)32(4,5)6)23(30(39)40)14-20-8-11-22(12-9-20)36-29(38)28-24(33)16-35-17-25(28)34/h8-13,15-17,19,23H,7,14,18H2,1-6H3,(H,36,38)(H,39,40)
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n/an/a 0.25n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157446
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(cc(c1)C(F)(F)F)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C31H32Cl2F3N3O4/c1-17(2)16-39(29(43)30(3,4)5)22-12-19(11-20(13-22)31(34,35)36)23(28(41)42)10-18-6-8-21(9-7-18)38-27(40)26-24(32)14-37-15-25(26)33/h6-9,11-15,17,23H,10,16H2,1-5H3,(H,38,40)(H,41,42)
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n/an/a 0.400n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157464
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES CCCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H39Cl2N3O5/c1-7-14-43-28-13-10-22(16-27(28)38(19-20(2)3)32(42)33(4,5)6)24(31(40)41)15-21-8-11-23(12-9-21)37-30(39)29-25(34)17-36-18-26(29)35/h8-13,16-18,20,24H,7,14-15,19H2,1-6H3,(H,37,39)(H,40,41)
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n/an/a 0.650n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157470
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(ccc1OC(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H39Cl2N3O5/c1-19(2)18-38(32(42)33(5,6)7)27-15-22(10-13-28(27)43-20(3)4)24(31(40)41)14-21-8-11-23(12-9-21)37-30(39)29-25(34)16-36-17-26(29)35/h8-13,15-17,19-20,24H,14,18H2,1-7H3,(H,37,39)(H,40,41)
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n/an/a 1.10n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157475
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES COc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C31H35Cl2N3O5/c1-18(2)17-36(30(40)31(3,4)5)25-14-20(9-12-26(25)41-6)22(29(38)39)13-19-7-10-21(11-8-19)35-28(37)27-23(32)15-34-16-24(27)33/h7-12,14-16,18,22H,13,17H2,1-6H3,(H,35,37)(H,38,39)
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n/an/a 1.70n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157447
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES COc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C32H36Cl2N2O5/c1-19(2)18-36(31(40)32(3,4)5)26-17-21(12-15-27(26)41-6)23(30(38)39)16-20-10-13-22(14-11-20)35-29(37)28-24(33)8-7-9-25(28)34/h7-15,17,19,23H,16,18H2,1-6H3,(H,35,37)(H,38,39)
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n/an/a 2n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157459
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES CCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H38Cl2N2O5/c1-7-42-28-16-13-22(18-27(28)37(19-20(2)3)32(41)33(4,5)6)24(31(39)40)17-21-11-14-23(15-12-21)36-30(38)29-25(34)9-8-10-26(29)35/h8-16,18,20,24H,7,17,19H2,1-6H3,(H,36,38)(H,39,40)
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n/an/a 3.10n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157469
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES COCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H38Cl2N2O6/c1-20(2)18-37(32(41)33(3,4)5)27-17-22(12-15-28(27)43-19-42-6)24(31(39)40)16-21-10-13-23(14-11-21)36-30(38)29-25(34)8-7-9-26(29)35/h7-15,17,20,24H,16,18-19H2,1-6H3,(H,36,38)(H,39,40)
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n/an/a 3.80n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157466
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES CCc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H38Cl2N2O4/c1-7-22-13-14-23(18-28(22)37(19-20(2)3)32(41)33(4,5)6)25(31(39)40)17-21-11-15-24(16-12-21)36-30(38)29-26(34)9-8-10-27(29)35/h8-16,18,20,25H,7,17,19H2,1-6H3,(H,36,38)(H,39,40)
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n/an/a 4.90n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157463
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(ccc1OC(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H40Cl2N2O5/c1-20(2)19-38(33(42)34(5,6)7)28-18-23(13-16-29(28)43-21(3)4)25(32(40)41)17-22-11-14-24(15-12-22)37-31(39)30-26(35)9-8-10-27(30)36/h8-16,18,20-21,25H,17,19H2,1-7H3,(H,37,39)(H,40,41)
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n/an/a 8.40n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157465
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(ccc1O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C31H34Cl2N2O5/c1-18(2)17-35(30(40)31(3,4)5)25-16-20(11-14-26(25)36)22(29(38)39)15-19-9-12-21(13-10-19)34-28(37)27-23(32)7-6-8-24(27)33/h6-14,16,18,22,36H,15,17H2,1-5H3,(H,34,37)(H,38,39)
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n/an/a 11n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157443
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES COc1cc(cc(N(CC(C)C)C(=O)C(C)(C)C)c1OC)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H38Cl2N2O6/c1-19(2)18-37(32(41)33(3,4)5)26-16-21(17-27(42-6)29(26)43-7)23(31(39)40)15-20-11-13-22(14-12-20)36-30(38)28-24(34)9-8-10-25(28)35/h8-14,16-17,19,23H,15,18H2,1-7H3,(H,36,38)(H,39,40)
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n/an/a 16n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50117056
PNG
((S)-2-(2-Bromo-6-methyl-benzoylamino)-3-[4-(2,6-di...)
Show SMILES Cc1cccc(Br)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H19BrCl2N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157474
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(cc(c1)C(F)(F)F)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C32H33Cl2F3N2O4/c1-18(2)17-39(30(43)31(3,4)5)23-15-20(14-21(16-23)32(35,36)37)24(29(41)42)13-19-9-11-22(12-10-19)38-28(40)27-25(33)7-6-8-26(27)34/h6-12,14-16,18,24H,13,17H2,1-5H3,(H,38,40)(H,41,42)
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n/an/a 23n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157467
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2-...)
Show SMILES CCC(CC)C(=O)N(CC(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C32H36Cl2N2O4/c1-5-22(6-2)31(38)36(19-20(3)4)25-10-7-9-23(18-25)26(32(39)40)17-21-13-15-24(16-14-21)35-30(37)29-27(33)11-8-12-28(29)34/h7-16,18,20,22,26H,5-6,17,19H2,1-4H3,(H,35,37)(H,39,40)
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n/an/a 48n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157455
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[3-(iso...)
Show SMILES CC(C)CN(C(=O)C(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C30H32Cl2N2O4/c1-18(2)17-34(29(36)19(3)4)23-8-5-7-21(16-23)24(30(37)38)15-20-11-13-22(14-12-20)33-28(35)27-25(31)9-6-10-26(27)32/h5-14,16,18-19,24H,15,17H2,1-4H3,(H,33,35)(H,37,38)
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n/an/a 54n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
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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n/an/a 61n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157444
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C31H34Cl2N2O4/c1-19(2)18-35(30(39)31(3,4)5)23-9-6-8-21(17-23)24(29(37)38)16-20-12-14-22(15-13-20)34-28(36)27-25(32)10-7-11-26(27)33/h6-15,17,19,24H,16,18H2,1-5H3,(H,34,36)(H,37,38)
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n/an/a 85n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157450
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[3-(iso...)
Show SMILES CC(C)CN(C(=O)Cc1ccccc1)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H32Cl2N2O4/c1-22(2)21-38(31(39)19-23-8-4-3-5-9-23)27-11-6-10-25(20-27)28(34(41)42)18-24-14-16-26(17-15-24)37-33(40)32-29(35)12-7-13-30(32)36/h3-17,20,22,28H,18-19,21H2,1-2H3,(H,37,40)(H,41,42)
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n/an/a 620n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157448
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(3,...)
Show SMILES CC(C)CN(C(=O)CC(C)(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C32H36Cl2N2O4/c1-20(2)19-36(28(37)18-32(3,4)5)24-9-6-8-22(17-24)25(31(39)40)16-21-12-14-23(15-13-21)35-30(38)29-26(33)10-7-11-27(29)34/h6-15,17,20,25H,16,18-19H2,1-5H3,(H,35,38)(H,39,40)
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n/an/a 650n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157456
PNG
(2-{3-[(Cyclohex-3-enecarbonyl)-isobutyl-amino]-phe...)
Show SMILES CC(C)CN(C(=O)C1CCCCC1)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H36Cl2N2O4/c1-21(2)20-37(32(39)23-8-4-3-5-9-23)26-11-6-10-24(19-26)27(33(40)41)18-22-14-16-25(17-15-22)36-31(38)30-28(34)12-7-13-29(30)35/h6-7,10-17,19,21,23,27H,3-5,8-9,18,20H2,1-2H3,(H,36,38)(H,40,41)
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n/an/a 930n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157471
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[3-(iso...)
Show SMILES CCC(=O)N(CC(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C29H30Cl2N2O4/c1-4-26(34)33(17-18(2)3)22-8-5-7-20(16-22)23(29(36)37)15-19-11-13-21(14-12-19)32-28(35)27-24(30)9-6-10-25(27)31/h5-14,16,18,23H,4,15,17H2,1-3H3,(H,32,35)(H,36,37)
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n/an/a 940n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157468
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[iso...)
Show SMILES COc1ccc(cc1)C(=O)N(CC(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C34H32Cl2N2O5/c1-21(2)20-38(33(40)23-12-16-27(43-3)17-13-23)26-7-4-6-24(19-26)28(34(41)42)18-22-10-14-25(15-11-22)37-32(39)31-29(35)8-5-9-30(31)36/h4-17,19,21,28H,18,20H2,1-3H3,(H,37,39)(H,41,42)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50396607
PNG
(CHEMBL2171827)
Show SMILES CCc1ccc2N(C)C(=O)c3cc(ccc3C(=C)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H21NO3/c1-4-16-5-12-23-21(13-16)15(2)20-11-10-19(14-22(20)24(27)26(23)3)17-6-8-18(9-7-17)25(28)29/h5-14H,2,4H2,1,3H3,(H,28,29)
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n/an/a 1.30E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luci...

J Med Chem 55: 7360-77 (2012)


Article DOI: 10.1021/jm3002394
BindingDB Entry DOI: 10.7270/Q2NV9KCH
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha/LXR-beta


(Homo sapiens (Human))		BDBM50122619
PNG
(CHEMBL3623107)
Show SMILES COc1ccc(\C=C\c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
Show InChI InChI=1S/C24H19NO4/c1-28-21-14-12-16(15-22(21)29-2)11-13-17-7-3-6-10-20(17)25-23(26)18-8-4-5-9-19(18)24(25)27/h3-15H,1-2H3/b13-11+
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n/an/a 1.50E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Transrepression activity of LXR in human THP1 cells assessed as inhibition of LPS-induced IL-6 level after 18 hrs by ELISA

ACS Med Chem Lett 6: 902-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00170
BindingDB Entry DOI: 10.7270/Q2VM4F2C
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50396590
PNG
(CHEMBL2171915)
Show SMILES CC(C)c1ccc2N(C)C(=O)c3ccccc3C(=C)c2c1
Show InChI InChI=1S/C19H19NO/c1-12(2)14-9-10-18-17(11-14)13(3)15-7-5-6-8-16(15)19(21)20(18)4/h5-12H,3H2,1-2,4H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luci...

J Med Chem 55: 7360-77 (2012)


Article DOI: 10.1021/jm3002394
BindingDB Entry DOI: 10.7270/Q2NV9KCH
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha/LXR-beta


(Homo sapiens (Human))		BDBM50396601
PNG
(CHEMBL2171902)
Show SMILES CN1c2ccc(O)cc2C(=C)c2ccccc2C1=O
Show InChI InChI=1S/C16H13NO2/c1-10-12-5-3-4-6-13(12)16(19)17(2)15-8-7-11(18)9-14(10)15/h3-9,18H,1H2,2H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Transrepression activity of LXR in human THP1 cells assessed as inhibition of LPS-induced IL-6 level after 18 hrs by ELISA

ACS Med Chem Lett 6: 902-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00170
BindingDB Entry DOI: 10.7270/Q2VM4F2C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157476
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...)
Show SMILES CCCN(C(=O)C(C)(C)C)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C30H32Cl2N2O4/c1-5-16-34(29(38)30(2,3)4)22-9-6-8-20(18-22)23(28(36)37)17-19-12-14-21(15-13-19)33-27(35)26-24(31)10-7-11-25(26)32/h6-15,18,23H,5,16-17H2,1-4H3,(H,33,35)(H,36,37)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157457
PNG
(3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[iso...)
Show SMILES CC(C)CN(C(=O)c1cccs1)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C31H28Cl2N2O4S/c1-19(2)18-35(30(37)27-10-5-15-40-27)23-7-3-6-21(17-23)24(31(38)39)16-20-11-13-22(14-12-20)34-29(36)28-25(32)8-4-9-26(28)33/h3-15,17,19,24H,16,18H2,1-2H3,(H,34,36)(H,38,39)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157449
PNG
(2-[3-(Benzoyl-isobutyl-amino)-phenyl]-3-[4-(2,6-di...)
Show SMILES CC(C)CN(C(=O)c1ccccc1)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C33H30Cl2N2O4/c1-21(2)20-37(32(39)23-8-4-3-5-9-23)26-11-6-10-24(19-26)27(33(40)41)18-22-14-16-25(17-15-22)36-31(38)30-28(34)12-7-13-29(30)35/h3-17,19,21,27H,18,20H2,1-2H3,(H,36,38)(H,40,41)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50122619
PNG
(CHEMBL3623107)
Show SMILES COc1ccc(\C=C\c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
Show InChI InChI=1S/C24H19NO4/c1-28-21-14-12-16(15-22(21)29-2)11-13-17-7-3-6-10-20(17)25-23(26)18-8-4-5-9-19(18)24(25)27/h3-15H,1-2H3/b13-11+
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n/an/a 1.80E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to LXR-beta ligand binding domain (unknown origin) by TR-FRET assay in presence of 0.1 uM agonist N-(4-(1,1,1,3,3,3-hexafluoro-2-hyd...

ACS Med Chem Lett 6: 902-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00170
BindingDB Entry DOI: 10.7270/Q2VM4F2C
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM23843
PNG
(5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.2^{10,1...)
Show SMILES COc1ccc-2c(CCc3ccc(Oc4cc(CCc5ccc-2c(OC)c5)ccc4OC)cc3)c1
Show InChI InChI=1S/C31H30O4/c1-32-26-14-16-27-24(20-26)11-6-21-7-12-25(13-8-21)35-31-19-23(10-17-29(31)33-2)5-4-22-9-15-28(27)30(18-22)34-3/h7-10,12-20H,4-6,11H2,1-3H3
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n/an/a 2.00E+3n/an/an/an/an/a37



University of Tokyo



Assay Description
Human embryonic kidney (HEK) 293 cells were cultured in D-MEM medium. Transfections were performed by the calcium phosphate coprecipitation method. T...

Bioorg Med Chem 16: 4272-85 (2008)


Article DOI: 10.1016/j.bmc.2008.02.078
BindingDB Entry DOI: 10.7270/Q28S4N7J
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM23844
PNG
(16,25-dimethoxy-14-oxapentacyclo[20.2.2.2^{10,13}....)
Show SMILES COc1ccc2CCc3ccc(c(OC)c3)-c3ccccc3CCc3ccc(Oc1c2)cc3
Show InChI InChI=1S/C30H28O3/c1-31-28-18-13-23-8-7-22-12-17-27(29(19-22)32-2)26-6-4-3-5-24(26)14-9-21-10-15-25(16-11-21)33-30(28)20-23/h3-6,10-13,15-20H,7-9,14H2,1-2H3
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n/an/a 2.20E+3n/an/an/an/an/a37



University of Tokyo



Assay Description
Human embryonic kidney (HEK) 293 cells were cultured in D-MEM medium. Transfections were performed by the calcium phosphate coprecipitation method. T...

Bioorg Med Chem 16: 4272-85 (2008)


Article DOI: 10.1016/j.bmc.2008.02.078
BindingDB Entry DOI: 10.7270/Q28S4N7J
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50396605
PNG
(CHEMBL2171829)
Show SMILES CCc1ccc2N(C)C(=O)c3cc(ccc3C(=C)c2c1)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C26H23NO3/c1-4-17-7-12-24-22(13-17)16(2)21-11-10-20(15-23(21)26(30)27(24)3)19-8-5-18(6-9-19)14-25(28)29/h5-13,15H,2,4,14H2,1,3H3,(H,28,29)
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n/an/a 2.20E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luci...

J Med Chem 55: 7360-77 (2012)


Article DOI: 10.1021/jm3002394
BindingDB Entry DOI: 10.7270/Q2NV9KCH
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM23848
PNG
(25-methoxy-14-oxapentacyclo[20.2.2.2^{10,13}.1^{15...)
Show SMILES COc1cc2CCc3cccc(Oc4ccc(CCc5ccccc5-c1cc2)cc4)c3
Show InChI InChI=1S/C29H26O2/c1-30-29-20-23-10-9-22-5-4-7-26(19-22)31-25-16-12-21(13-17-25)11-15-24-6-2-3-8-27(24)28(29)18-14-23/h2-8,12-14,16-20H,9-11,15H2,1H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Tokyo



Assay Description
Human embryonic kidney (HEK) 293 cells were cultured in D-MEM medium. Transfections were performed by the calcium phosphate coprecipitation method. T...

Bioorg Med Chem 16: 4272-85 (2008)


Article DOI: 10.1016/j.bmc.2008.02.078
BindingDB Entry DOI: 10.7270/Q28S4N7J
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM23842
PNG
(2-[2,6-bis(propan-2-yl)phenyl]-3-sulfanylidene-2,3...)
Show SMILES CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=S
Show InChI InChI=1S/C20H21NOS/c1-12(2)14-10-7-11-15(13(3)4)18(14)21-19(22)16-8-5-6-9-17(16)20(21)23/h5-13H,1-4H3
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n/an/a 3.10E+3n/an/an/an/an/a37



University of Tokyo



Assay Description
Human embryonic kidney (HEK) 293 cells were cultured in D-MEM medium. Transfections were performed by the calcium phosphate coprecipitation method. T...

Bioorg Med Chem 16: 4272-85 (2008)


Article DOI: 10.1016/j.bmc.2008.02.078
BindingDB Entry DOI: 10.7270/Q28S4N7J
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM23853
PNG
(14-oxapentacyclo[20.2.2.2^{10,13}.1^{15,19}.0^{2,7...)
Show SMILES Oc1cc2CCc3cccc(Oc4ccc(CCc5ccccc5-c1cc2)cc4)c3
Show InChI InChI=1S/C28H24O2/c29-28-19-22-9-8-21-4-3-6-25(18-21)30-24-15-11-20(12-16-24)10-14-23-5-1-2-7-26(23)27(28)17-13-22/h1-7,11-13,15-19,29H,8-10,14H2
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Tokyo



Assay Description
Human embryonic kidney (HEK) 293 cells were cultured in D-MEM medium. Transfections were performed by the calcium phosphate coprecipitation method. T...

Bioorg Med Chem 16: 4272-85 (2008)


Article DOI: 10.1016/j.bmc.2008.02.078
BindingDB Entry DOI: 10.7270/Q28S4N7J
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50122619
PNG
(CHEMBL3623107)
Show SMILES COc1ccc(\C=C\c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
Show InChI InChI=1S/C24H19NO4/c1-28-21-14-12-16(15-22(21)29-2)11-13-17-7-3-6-10-20(17)25-23(26)18-8-4-5-9-19(18)24(25)27/h3-15H,1-2H3/b13-11+
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n/an/a 3.30E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3...

ACS Med Chem Lett 6: 902-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00170
BindingDB Entry DOI: 10.7270/Q2VM4F2C
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50157462
PNG
(2-[3-(Acetyl-isobutyl-amino)-phenyl]-3-[4-(2,6-dic...)
Show SMILES CC(C)CN(C(C)=O)c1cccc(c1)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C28H28Cl2N2O4/c1-17(2)16-32(18(3)33)22-7-4-6-20(15-22)23(28(35)36)14-19-10-12-21(13-11-19)31-27(34)26-24(29)8-5-9-25(26)30/h4-13,15,17,23H,14,16H2,1-3H3,(H,31,34)(H,35,36)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...

Bioorg Med Chem Lett 15: 217-20 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.089
BindingDB Entry DOI: 10.7270/Q27945Z1
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM23845
PNG
(5,16-dimethoxy-14-oxapentacyclo[20.2.2.2^{10,13}.1...)
Show SMILES COc1ccc-2c(CCc3ccc(Oc4cc(CCc5ccc-2cc5)ccc4OC)cc3)c1
Show InChI InChI=1S/C30H28O3/c1-31-27-16-17-28-24-11-5-21(6-12-24)3-4-23-10-18-29(32-2)30(19-23)33-26-14-8-22(9-15-26)7-13-25(28)20-27/h5-6,8-12,14-20H,3-4,7,13H2,1-2H3
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n/an/a 3.60E+3n/an/an/an/an/a37



University of Tokyo



Assay Description
Human embryonic kidney (HEK) 293 cells were cultured in D-MEM medium. Transfections were performed by the calcium phosphate coprecipitation method. T...

Bioorg Med Chem 16: 4272-85 (2008)


Article DOI: 10.1016/j.bmc.2008.02.078
BindingDB Entry DOI: 10.7270/Q28S4N7J
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50396601
PNG
(CHEMBL2171902)
Show SMILES CN1c2ccc(O)cc2C(=C)c2ccccc2C1=O
Show InChI InChI=1S/C16H13NO2/c1-10-12-5-3-4-6-13(12)16(19)17(2)15-8-7-11(18)9-14(10)15/h3-9,18H,1H2,2H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luci...

J Med Chem 55: 7360-77 (2012)


Article DOI: 10.1021/jm3002394
BindingDB Entry DOI: 10.7270/Q2NV9KCH
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50396595
PNG
(CHEMBL2171906)
Show SMILES Cn1c2ccc(cc2c2ccccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H11F6NO2/c1-24-13-7-6-9(15(26,16(18,19)20)17(21,22)23)8-12(13)10-4-2-3-5-11(10)14(24)25/h2-8,26H,1H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luci...

J Med Chem 55: 7360-77 (2012)


Article DOI: 10.1021/jm3002394
BindingDB Entry DOI: 10.7270/Q2NV9KCH
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50396601
PNG
(CHEMBL2171902)
Show SMILES CN1c2ccc(O)cc2C(=C)c2ccccc2C1=O
Show InChI InChI=1S/C16H13NO2/c1-10-12-5-3-4-6-13(12)16(19)17(2)15-8-7-11(18)9-14(10)15/h3-9,18H,1H2,2H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3...

ACS Med Chem Lett 6: 902-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00170
BindingDB Entry DOI: 10.7270/Q2VM4F2C
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50122619
PNG
(CHEMBL3623107)
Show SMILES COc1ccc(\C=C\c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
Show InChI InChI=1S/C24H19NO4/c1-28-21-14-12-16(15-22(21)29-2)11-13-17-7-3-6-10-20(17)25-23(26)18-8-4-5-9-19(18)24(25)27/h3-15H,1-2H3/b13-11+
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n/an/a 4.30E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,...

ACS Med Chem Lett 6: 902-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00170
BindingDB Entry DOI: 10.7270/Q2VM4F2C
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM23850
PNG
(14-oxapentacyclo[20.2.2.2^{10,13}.1^{15,19}.0^{2,7...)
Show SMILES Oc1ccc-2c(CCc3ccc(Oc4cc(CCc5ccc-2cc5)ccc4O)cc3)c1
Show InChI InChI=1S/C28H24O3/c29-24-12-15-26-22-9-3-19(4-10-22)1-2-21-8-16-27(30)28(17-21)31-25-13-6-20(7-14-25)5-11-23(26)18-24/h3-4,6-10,12-18,29-30H,1-2,5,11H2
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Tokyo



Assay Description
Human embryonic kidney (HEK) 293 cells were cultured in D-MEM medium. Transfections were performed by the calcium phosphate coprecipitation method. T...

Bioorg Med Chem 16: 4272-85 (2008)


Article DOI: 10.1016/j.bmc.2008.02.078
BindingDB Entry DOI: 10.7270/Q28S4N7J
More data for this
Ligand-Target Pair
Alpha-glucosidase MAL32


(Saccharomyces cerevisiae)		BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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n/an/a 4.80E+3n/an/an/an/a7.037



University of Tokyo



Assay Description
The alpha-glucosidase inhibitory activity of test compounds was determined in a 96-well plate format. The reaction mixture containing enzyme and chro...

Bioorg Med Chem 16: 4272-85 (2008)


Article DOI: 10.1016/j.bmc.2008.02.078
BindingDB Entry DOI: 10.7270/Q28S4N7J
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50396604
PNG
(CHEMBL2171905)
Show SMILES CN1c2ccc(cc2C(=C)c2ccccc2C1=O)C(C)=O
Show InChI InChI=1S/C18H15NO2/c1-11-14-6-4-5-7-15(14)18(21)19(3)17-9-8-13(12(2)20)10-16(11)17/h4-10H,1H2,2-3H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luci...

J Med Chem 55: 7360-77 (2012)


Article DOI: 10.1021/jm3002394
BindingDB Entry DOI: 10.7270/Q2NV9KCH
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM23839
PNG
(14-oxapentacyclo[20.2.2.2^{10,13}.1^{15,19}.0^{2,7...)
Show SMILES Oc1ccc-2c(CCc3ccc(Oc4cc(CCc5ccc-2c(O)c5)ccc4O)cc3)c1
Show InChI InChI=1S/C28H24O4/c29-22-9-13-24-21(17-22)8-3-18-4-10-23(11-5-18)32-28-16-20(7-14-26(28)30)2-1-19-6-12-25(24)27(31)15-19/h4-7,9-17,29-31H,1-3,8H2
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n/an/a 4.90E+3n/an/an/an/an/a37



University of Tokyo



Assay Description
Human embryonic kidney (HEK) 293 cells were cultured in D-MEM medium. Transfections were performed by the calcium phosphate coprecipitation method. T...

Bioorg Med Chem 16: 4272-85 (2008)


Article DOI: 10.1016/j.bmc.2008.02.078
BindingDB Entry DOI: 10.7270/Q28S4N7J
More data for this
Ligand-Target Pair
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