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Compile Data Set for Download or QSAR

Found 731 hits with Last Name = 'matsumura' and Initial = 'y'   
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.800n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50446188
PNG
(CHEMBL3109017)
Show SMILES CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(C)c23)cc1 |r|
Show InChI InChI=1S/C24H29NO5/c1-3-15-7-9-16(10-8-15)11-17-12-25(18-6-4-5-14(2)20(17)18)24-23(29)22(28)21(27)19(13-26)30-24/h4-10,12,19,21-24,26-29H,3,11,13H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50346265
PNG
((2R,3R,4S,5S,6R)-2-(3-(4-cyclopropylbenzyl)-4-fluo...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cc(Cc2ccc(cc2)C2CC2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C24H26FNO5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)11-26(18)24-23(30)22(29)21(28)19(12-27)31-24/h1-7,11,15,19,21-24,27-30H,8-10,12H2/t19-,21-,22+,23-,24-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50446186
PNG
(CHEMBL3109016)
Show SMILES Cc1cccc2n(cc(Cc3ccc(cc3)C3CC3)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C25H29NO5/c1-14-3-2-4-19-21(14)18(11-15-5-7-16(8-6-15)17-9-10-17)12-26(19)25-24(30)23(29)22(28)20(13-27)31-25/h2-8,12,17,20,22-25,27-30H,9-11,13H2,1H3/t20-,22-,23+,24-,25-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
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
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50446185
PNG
(CHEMBL3109015)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cc(Cc2ccc(cc2)C2CC2)c2ccccc12 |r|
Show InChI InChI=1S/C24H27NO5/c26-13-20-21(27)22(28)23(29)24(30-20)25-12-17(18-3-1-2-4-19(18)25)11-14-5-7-15(8-6-14)16-9-10-16/h1-8,12,16,20-24,26-29H,9-11,13H2/t20-,21-,22+,23-,24-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
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
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50446190
PNG
(CHEMBL3109019)
Show SMILES CCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1 |r|
Show InChI InChI=1S/C23H26FNO6/c1-2-30-15-8-6-13(7-9-15)10-14-11-25(17-5-3-4-16(24)19(14)17)23-22(29)21(28)20(27)18(12-26)31-23/h3-9,11,18,20-23,26-29H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
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
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50446187
PNG
(CHEMBL3109020)
Show SMILES CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1 |r|
Show InChI InChI=1S/C23H26FNO5/c1-2-13-6-8-14(9-7-13)10-15-11-25(17-5-3-4-16(24)19(15)17)23-22(29)21(28)20(27)18(12-26)30-23/h3-9,11,18,20-23,26-29H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50441082
PNG
(CHEMBL2430319)
Show SMILES CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1 |r|
Show InChI InChI=1S/C23H27NO5/c1-2-14-7-9-15(10-8-14)11-16-12-24(18-6-4-3-5-17(16)18)23-22(28)21(27)20(26)19(13-25)29-23/h3-10,12,19-23,25-28H,2,11,13H2,1H3/t19-,20-,21+,22-,23-/m1/s1
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n/an/a 7.10n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 8n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Polyamine deacetylase HDAC10


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 8n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 9n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 10n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against the human recombinant FPPSase(Farnesyl diphosphate) enzyme


J Med Chem 45: 2185-96 (2002)


BindingDB Entry DOI: 10.7270/Q2KH0MN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50446184
PNG
(CHEMBL3109014)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cc(Cc2ccc(cc2)C2CCC2)c2ccccc12 |r|
Show InChI InChI=1S/C25H29NO5/c27-14-21-22(28)23(29)24(30)25(31-21)26-13-18(19-6-1-2-7-20(19)26)12-15-8-10-17(11-9-15)16-4-3-5-16/h1-2,6-11,13,16,21-25,27-30H,3-5,12,14H2/t21-,22-,23+,24-,25-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
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
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50446189
PNG
(CHEMBL3109018)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cc(Cc2ccc(Cl)cc2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C21H21ClFNO5/c22-13-6-4-11(5-7-13)8-12-9-24(15-3-1-2-14(23)17(12)15)21-20(28)19(27)18(26)16(10-25)29-21/h1-7,9,16,18-21,25-28H,8,10H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 20n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM12577
PNG
(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Show SMILES CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
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n/an/a 20n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against the human recombinant FPPSase(Farnesyl diphosphate) enzyme


J Med Chem 45: 2185-96 (2002)


BindingDB Entry DOI: 10.7270/Q2KH0MN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium/glucose cotransporter 1


(Homo sapiens (Human))
BDBM50446186
PNG
(CHEMBL3109016)
Show SMILES Cc1cccc2n(cc(Cc3ccc(cc3)C3CC3)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C25H29NO5/c1-14-3-2-4-19-21(14)18(11-15-5-7-16(8-6-15)17-9-10-17)12-26(19)25-24(30)23(29)22(28)20(13-27)31-25/h2-8,12,17,20,22-25,27-30H,9-11,13H2,1H3/t20-,22-,23+,24-,25-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT1-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
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
Mucosa-associated lymphoid tissue lymphoma translocation protein 1


(Homo sapiens (Human))
BDBM444349
PNG
(N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)met...)
Show SMILES N\C(NCc1cnc(-c2ccc(Cl)cc2)c(c1)-c1ccc(Cl)cc1)=N/S(=O)(=O)c1cccs1
Show InChI InChI=1S/C23H18Cl2N4O2S2/c24-18-7-3-16(4-8-18)20-12-15(13-27-22(20)17-5-9-19(25)10-6-17)14-28-23(26)29-33(30,31)21-2-1-11-32-21/h1-13H,14H2,(H3,26,28,29)
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n/an/a 23n/an/an/an/an/an/a



Toray Industries, Inc.

US Patent


Assay Description
Full-length cDNA of human MALT1 gene (GenBank accession No: AB026118.1) amplified by PCR was inserted in flame to a SalI site located downstream of G...


US Patent US10662156 (2020)


BindingDB Entry DOI: 10.7270/Q2W380B7
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50446182
PNG
(CHEMBL3109012)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cc(Cc2ccc(cc2)C2CCCC2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C26H30FNO5/c27-19-6-3-7-20-22(19)18(12-15-8-10-17(11-9-15)16-4-1-2-5-16)13-28(20)26-25(32)24(31)23(30)21(14-29)33-26/h3,6-11,13,16,21,23-26,29-32H,1-2,4-5,12,14H2/t21-,23-,24+,25-,26-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 12...


ACS Med Chem Lett 5: 51-5 (2014)


Article DOI: 10.1021/ml400339b
BindingDB Entry DOI: 10.7270/Q24J0GM7
More data for this
Ligand-Target Pair
Mucosa-associated lymphoid tissue lymphoma translocation protein 1


(Homo sapiens (Human))
BDBM444338
PNG
(N-(amino(((6-(4-chlorophenyl)-5-(4-methoxyphenyl)p...)
Show SMILES N\C(NCc1cnc(-c2ccc(Cl)cc2)c(c1)-c1ccc(CO)cc1)=N/S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H23ClN4O3S/c27-22-12-10-21(11-13-22)25-24(20-8-6-18(17-32)7-9-20)14-19(15-29-25)16-30-26(28)31-35(33,34)23-4-2-1-3-5-23/h1-15,32H,16-17H2,(H3,28,30,31)
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n/an/a 24n/an/an/an/an/an/a



Toray Industries, Inc.

US Patent


Assay Description
Full-length cDNA of human MALT1 gene (GenBank accession No: AB026118.1) amplified by PCR was inserted in flame to a SalI site located downstream of G...


US Patent US10662156 (2020)


BindingDB Entry DOI: 10.7270/Q2W380B7
More data for this
Ligand-Target Pair
Mucosa-associated lymphoid tissue lymphoma translocation protein 1


(Homo sapiens (Human))
BDBM444360
PNG
(N-((((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)a...)
Show SMILES CN\C(NCc1cnc(-c2ccc(Cl)cc2)c(c1)-c1ccc(Cl)cc1)=N/S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H22Cl2N4O2S/c1-29-26(32-35(33,34)23-5-3-2-4-6-23)31-17-18-15-24(19-7-11-21(27)12-8-19)25(30-16-18)20-9-13-22(28)14-10-20/h2-16H,17H2,1H3,(H2,29,31,32)
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n/an/a 37n/an/an/an/an/an/a



Toray Industries, Inc.

US Patent


Assay Description
Full-length cDNA of human MALT1 gene (GenBank accession No: AB026118.1) amplified by PCR was inserted in flame to a SalI site located downstream of G...


US Patent US10662156 (2020)


BindingDB Entry DOI: 10.7270/Q2W380B7
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
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM25313
PNG
((4-amino-1-hydroxy-1-phosphonobutyl)phosphonic aci...)
Show SMILES NCCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
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n/an/a 50n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against the human recombinant FPPSase(Farnesyl diphosphate) enzyme


J Med Chem 45: 2185-96 (2002)


BindingDB Entry DOI: 10.7270/Q2KH0MN1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
Mucosa-associated lymphoid tissue lymphoma translocation protein 1


(Homo sapiens (Human))
BDBM444325
PNG
(N-(amino(((5-(4-chlorophenyl)-6-(4-methylphenyl)py...)
Show SMILES Cc1ccc(cc1)-c1ncc(CN\C(N)=N\S(=O)(=O)c2ccccc2)cc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H23ClN4O2S/c1-18-7-9-21(10-8-18)25-24(20-11-13-22(27)14-12-20)15-19(16-29-25)17-30-26(28)31-34(32,33)23-5-3-2-4-6-23/h2-16H,17H2,1H3,(H3,28,30,31)
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n/an/a 66n/an/an/an/an/an/a



Toray Industries, Inc.

US Patent


Assay Description
Full-length cDNA of human MALT1 gene (GenBank accession No: AB026118.1) amplified by PCR was inserted in flame to a SalI site located downstream of G...


US Patent US10662156 (2020)


BindingDB Entry DOI: 10.7270/Q2W380B7
More data for this
Ligand-Target Pair
Mucosa-associated lymphoid tissue lymphoma translocation protein 1


(Homo sapiens (Human))
BDBM444405
PNG
(N-(amino(((4,5-bis(4-chlorophenyl)pyrimidin-2-yl)m...)
Show SMILES N\C(NCc1ncc(-c2ccc(Cl)cc2)c(n1)-c1ccc(Cl)cc1)=N/S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H19Cl2N5O2S/c25-18-10-6-16(7-11-18)21-14-28-22(30-23(21)17-8-12-19(26)13-9-17)15-29-24(27)31-34(32,33)20-4-2-1-3-5-20/h1-14H,15H2,(H3,27,29,31)
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n/an/a 72n/an/an/an/an/an/a



Toray Industries, Inc.

US Patent


Assay Description
Full-length cDNA of human MALT1 gene (GenBank accession No: AB026118.1) amplified by PCR was inserted in flame to a SalI site located downstream of G...


US Patent US10662156 (2020)


BindingDB Entry DOI: 10.7270/Q2W380B7
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
Mucosa-associated lymphoid tissue lymphoma translocation protein 1


(Homo sapiens (Human))
BDBM444358
PNG
(N-((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)-N&...)
Show SMILES NN\C(NCc1cnc(-c2ccc(Cl)cc2)c(c1)-c1ccc(Cl)cc1)=N/S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H21Cl2N5O2S/c26-20-10-6-18(7-11-20)23-14-17(15-29-24(23)19-8-12-21(27)13-9-19)16-30-25(31-28)32-35(33,34)22-4-2-1-3-5-22/h1-15H,16,28H2,(H2,30,31,32)
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n/an/a 90n/an/an/an/an/an/a



Toray Industries, Inc.

US Patent


Assay Description
Full-length cDNA of human MALT1 gene (GenBank accession No: AB026118.1) amplified by PCR was inserted in flame to a SalI site located downstream of G...


US Patent US10662156 (2020)


BindingDB Entry DOI: 10.7270/Q2W380B7
More data for this
Ligand-Target Pair
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