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Compile Data Set for Download or QSAR

Found 1424 hits from Daiichi Sankyo Co., Ltd   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50314948
PNG
((S)-8-Acetyl-6,9-dihydroxy-3-methoxy-6b-methyl-1,7...)
Show SMILES COc1cc(O)c2c(OC3=CC(=O)C(C(C)=O)C(=O)[C@@]23C)c1C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C28H23NO7/c1-14(30)22-18(31)12-21-28(2,26(22)33)24-19(32)11-20(35-3)23(25(24)36-21)27(34)29-13-16-9-6-8-15-7-4-5-10-17(15)16/h4-12,22,32H,13H2,1-3H3,(H,29,34)/t22?,28-/m1/s1
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82n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma


Bioorg Med Chem Lett 20: 2095-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.073
BindingDB Entry DOI: 10.7270/Q2RX9D21
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50296309
PNG
(4-(ethylamino)-3-(2-hydroxyethoxy)-N-(5-(3-(triflu...)
Show SMILES CCNc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C22H22F3N3O3S/c1-2-26-18-7-6-15(12-19(18)31-9-8-29)20(30)28-21-27-13-17(32-21)11-14-4-3-5-16(10-14)22(23,24)25/h3-7,10,12-13,26,29H,2,8-9,11H2,1H3,(H,27,28,30)
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n/an/a 0.0400n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 19: 4159-66 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.123
BindingDB Entry DOI: 10.7270/Q2PZ58VW
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296527
PNG
(CHEMBL552269 | N-(5-(3,5-difluorobenzyl)thiazol-2-...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cc(F)cc(F)c2)s1
Show InChI InChI=1S/C20H18F2N2O4S/c1-27-17-3-2-13(9-18(17)28-5-4-25)19(26)24-20-23-11-16(29-20)8-12-6-14(21)10-15(22)7-12/h2-3,6-7,9-11,25H,4-5,8H2,1H3,(H,23,24,26)
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n/an/a 0.100n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50296295
PNG
(CHEMBL552173 | N-(5-(3,5-bis(trifluoromethyl)benzy...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1
Show InChI InChI=1S/C22H18F6N2O4S/c1-33-17-3-2-13(9-18(17)34-5-4-31)19(32)30-20-29-11-16(35-20)8-12-6-14(21(23,24)25)10-15(7-12)22(26,27)28/h2-3,6-7,9-11,31H,4-5,8H2,1H3,(H,29,30,32)
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n/an/a 0.200n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296528
PNG
(CHEMBL557445 | N-(5-(4-fluoro-3-(trifluoromethyl)b...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2ccc(F)c(c2)C(F)(F)F)s1
Show InChI InChI=1S/C21H18F4N2O4S/c1-30-17-5-3-13(10-18(17)31-7-6-28)19(29)27-20-26-11-14(32-20)8-12-2-4-16(22)15(9-12)21(23,24)25/h2-5,9-11,28H,6-8H2,1H3,(H,26,27,29)
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n/an/a 0.200n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50296295
PNG
(CHEMBL552173 | N-(5-(3,5-bis(trifluoromethyl)benzy...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1
Show InChI InChI=1S/C22H18F6N2O4S/c1-33-17-3-2-13(9-18(17)34-5-4-31)19(32)30-20-29-11-16(35-20)8-12-6-14(21(23,24)25)10-15(7-12)22(26,27)28/h2-3,6-7,9-11,31H,4-5,8H2,1H3,(H,29,30,32)
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n/an/a 0.300n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 19: 4159-66 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.123
BindingDB Entry DOI: 10.7270/Q2PZ58VW
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50358999
PNG
(CHEMBL1923892)
Show SMILES CC(C)N1CCc2nc(sc2C1)C(=O)Nc1cc(cc(Cl)c1CCC(=O)Nc1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H26Cl2N4O4S/c1-14(2)32-10-9-20-22(13-32)37-25(31-20)24(34)30-21-12-15(26(35)36)11-19(28)18(21)7-8-23(33)29-17-5-3-16(27)4-6-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)
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n/an/a 0.380n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 7337-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.021
BindingDB Entry DOI: 10.7270/Q2V40VM5
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296309
PNG
(4-(ethylamino)-3-(2-hydroxyethoxy)-N-(5-(3-(triflu...)
Show SMILES CCNc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C22H22F3N3O3S/c1-2-26-18-7-6-15(12-19(18)31-9-8-29)20(30)28-21-27-13-17(32-21)11-14-4-3-5-16(10-14)22(23,24)25/h3-7,10,12-13,26,29H,2,8-9,11H2,1H3,(H,27,28,30)
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n/an/a 0.400n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 19: 4159-66 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.123
BindingDB Entry DOI: 10.7270/Q2PZ58VW
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50338903
PNG
(CHEMBL1684849 | Ethyl 1-{4-[{4-chloro-2-[(2-fluoro...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)CCC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1ccccc1F
Show InChI InChI=1S/C30H38ClFN2O5/c1-5-39-29(38)20-14-16-33(17-15-20)26(35)12-13-27(36)34(19-30(2,3)4)25-11-10-21(31)18-23(25)28(37)22-8-6-7-9-24(22)32/h6-11,18,20,28,37H,5,12-17,19H2,1-4H3
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n/an/a 0.450n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


Bioorg Med Chem 19: 1930-49 (2011)


Article DOI: 10.1016/j.bmc.2011.01.065
BindingDB Entry DOI: 10.7270/Q2ZG6SJ3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50359000
PNG
(CHEMBL1923893)
Show SMILES CC(C)N1CCc2nc(sc2C1)C(=O)Nc1cc(cc(c1CCC(=O)Nc1ccc(Cl)cc1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C27H26ClF3N4O4S/c1-14(2)35-10-9-20-22(13-35)40-25(34-20)24(37)33-21-12-15(26(38)39)11-19(27(29,30)31)18(21)7-8-23(36)32-17-5-3-16(28)4-6-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)
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n/an/a 0.480n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 7337-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.021
BindingDB Entry DOI: 10.7270/Q2V40VM5
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM17909
PNG
(4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl
Show InChI InChI=1S/C28H27ClFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
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n/an/a 0.510n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells


Bioorg Med Chem 16: 9991-10000 (2008)


Article DOI: 10.1016/j.bmc.2008.10.020
BindingDB Entry DOI: 10.7270/Q26H4H7H
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50359001
PNG
(CHEMBL1923894)
Show SMILES COc1cc(cc(NC(=O)c2nc3CCN(Cc3s2)C(C)C)c1CCC(=O)Nc1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H29ClN4O5S/c1-15(2)32-11-10-20-23(14-32)38-26(31-20)25(34)30-21-12-16(27(35)36)13-22(37-3)19(21)8-9-24(33)29-18-6-4-17(28)5-7-18/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)
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n/an/a 0.540n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 7337-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.021
BindingDB Entry DOI: 10.7270/Q2V40VM5
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50296528
PNG
(CHEMBL557445 | N-(5-(4-fluoro-3-(trifluoromethyl)b...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2ccc(F)c(c2)C(F)(F)F)s1
Show InChI InChI=1S/C21H18F4N2O4S/c1-30-17-5-3-13(10-18(17)31-7-6-28)19(29)27-20-26-11-14(32-20)8-12-2-4-16(22)15(9-12)21(23,24)25/h2-5,9-11,28H,6-8H2,1H3,(H,26,27,29)
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n/an/a 0.600n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50296305
PNG
(3-(2-hydroxyethoxy)-4-(2-methoxyethoxy)-N-(5-(3-(t...)
Show SMILES COCCOc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C23H23F3N2O5S/c1-31-9-10-33-19-6-5-16(13-20(19)32-8-7-29)21(30)28-22-27-14-18(34-22)12-15-3-2-4-17(11-15)23(24,25)26/h2-6,11,13-14,29H,7-10,12H2,1H3,(H,27,28,30)
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n/an/a 0.600n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 19: 4159-66 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.123
BindingDB Entry DOI: 10.7270/Q2PZ58VW
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296295
PNG
(CHEMBL552173 | N-(5-(3,5-bis(trifluoromethyl)benzy...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1
Show InChI InChI=1S/C22H18F6N2O4S/c1-33-17-3-2-13(9-18(17)34-5-4-31)19(32)30-20-29-11-16(35-20)8-12-6-14(21(23,24)25)10-15(7-12)22(26,27)28/h2-3,6-7,9-11,31H,4-5,8H2,1H3,(H,29,30,32)
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n/an/a 0.600n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 19: 4159-66 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.123
BindingDB Entry DOI: 10.7270/Q2PZ58VW
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296295
PNG
(CHEMBL552173 | N-(5-(3,5-bis(trifluoromethyl)benzy...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1
Show InChI InChI=1S/C22H18F6N2O4S/c1-33-17-3-2-13(9-18(17)34-5-4-31)19(32)30-20-29-11-16(35-20)8-12-6-14(21(23,24)25)10-15(7-12)22(26,27)28/h2-3,6-7,9-11,31H,4-5,8H2,1H3,(H,29,30,32)
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n/an/a 0.600n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296526
PNG
(CHEMBL552126 | N-(5-(3,5-dichlorobenzyl)thiazol-2-...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cc(Cl)cc(Cl)c2)s1
Show InChI InChI=1S/C20H18Cl2N2O4S/c1-27-17-3-2-13(9-18(17)28-5-4-25)19(26)24-20-23-11-16(29-20)8-12-6-14(21)10-15(22)7-12/h2-3,6-7,9-11,25H,4-5,8H2,1H3,(H,23,24,26)
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n/an/a 0.700n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50359002
PNG
(CHEMBL1923895)
Show SMILES CCOc1cc(cc(NC(=O)c2nc3CCN(Cc3s2)C(C)C)c1CCC(=O)Nc1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C28H31ClN4O5S/c1-4-38-23-14-17(28(36)37)13-22(20(23)9-10-25(34)30-19-7-5-18(29)6-8-19)31-26(35)27-32-21-11-12-33(16(2)3)15-24(21)39-27/h5-8,13-14,16H,4,9-12,15H2,1-3H3,(H,30,34)(H,31,35)(H,36,37)
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 7337-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.021
BindingDB Entry DOI: 10.7270/Q2V40VM5
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50358998
PNG
(CHEMBL1923891)
Show SMILES CC(C)N1CCc2nc(sc2C1)C(=O)Nc1cc(cc(F)c1CCC(=O)Nc1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H26ClFN4O4S/c1-14(2)32-10-9-20-22(13-32)37-25(31-20)24(34)30-21-12-15(26(35)36)11-19(28)18(21)7-8-23(33)29-17-5-3-16(27)4-6-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 7337-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.021
BindingDB Entry DOI: 10.7270/Q2V40VM5
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434413
PNG
(CHEMBL2387447)
Show SMILES CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NCC(C)(C)C
Show InChI InChI=1S/C25H41ClN4O3/c1-7-17(23(33)28-15-24(2,3)4)12-21(31)19(27)13-29-14-22(32)30(16-25(29,5)6)20-11-9-8-10-18(20)26/h8-11,17,19,21,31H,7,12-16,27H2,1-6H3,(H,28,33)/t17-,19+,21+/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296531
PNG
(CHEMBL550800 | N-(5-(3,4-dichlorobenzyl)thiazol-2-...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1
Show InChI InChI=1S/C20H18Cl2N2O4S/c1-27-17-5-3-13(10-18(17)28-7-6-25)19(26)24-20-23-11-14(29-20)8-12-2-4-15(21)16(22)9-12/h2-5,9-11,25H,6-8H2,1H3,(H,23,24,26)
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50338880
PNG
(CHEMBL1684826 | Ethyl 1-{4-[{4-chloro-2-[(2-chloro...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)CCC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1ccccc1Cl
Show InChI InChI=1S/C30H38Cl2N2O5/c1-5-39-29(38)20-14-16-33(17-15-20)26(35)12-13-27(36)34(19-30(2,3)4)25-11-10-21(31)18-23(25)28(37)22-8-6-7-9-24(22)32/h6-11,18,20,28,37H,5,12-17,19H2,1-4H3
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n/an/a 0.850n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


Bioorg Med Chem 19: 1930-49 (2011)


Article DOI: 10.1016/j.bmc.2011.01.065
BindingDB Entry DOI: 10.7270/Q2ZG6SJ3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434425
PNG
(CHEMBL2387567)
Show SMILES CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C30H45ClN4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38)/t18?,19-,20?,21?,23+,25+,27-,30-/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434435
PNG
(CHEMBL2387557)
Show SMILES CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C26H35ClFN5O3/c1-16(2)18(25(36)31-23-10-9-17(28)12-30-23)11-22(34)20(29)13-32-14-24(35)33(15-26(32,3)4)21-8-6-5-7-19(21)27/h5-10,12,16,18,20,22,34H,11,13-15,29H2,1-4H3,(H,30,31,36)/t18-,20-,22-/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50358982
PNG
(CHEMBL1923876)
Show SMILES CC(C)N1CCc2nc(sc2C1)C(=O)Nc1cc(ccc1CNC(=O)c1ccc(Cl)s1)C(O)=O
Show InChI InChI=1S/C23H23ClN4O4S2/c1-12(2)28-8-7-15-18(11-28)34-22(27-15)21(30)26-16-9-13(23(31)32)3-4-14(16)10-25-20(29)17-5-6-19(24)33-17/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)
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n/an/a 0.930n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 7337-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.021
BindingDB Entry DOI: 10.7270/Q2V40VM5
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296529
PNG
(CHEMBL552270 | N-(5-(3-chloro-4-fluorobenzyl)thiaz...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2ccc(F)c(Cl)c2)s1
Show InChI InChI=1S/C20H18ClFN2O4S/c1-27-17-5-3-13(10-18(17)28-7-6-25)19(26)24-20-23-11-14(29-20)8-12-2-4-16(22)15(21)9-12/h2-5,9-11,25H,6-8H2,1H3,(H,23,24,26)
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50387262
PNG
(CHEMBL2048702)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(C)C
Show InChI InChI=1S/C25H41ClN4O3/c1-6-7-12-28-24(33)18(17(2)3)13-22(31)20(27)14-29-15-23(32)30(16-25(29,4)5)21-11-9-8-10-19(21)26/h8-11,17-18,20,22,31H,6-7,12-16,27H2,1-5H3,(H,28,33)/t18-,20-,22-/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434414
PNG
(CHEMBL2387446)
Show SMILES CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NCC(C)(C)C
Show InChI InChI=1S/C26H43ClN4O3/c1-17(2)18(24(34)29-15-25(3,4)5)12-22(32)20(28)13-30-14-23(33)31(16-26(30,6)7)21-11-9-8-10-19(21)27/h8-11,17-18,20,22,32H,12-16,28H2,1-7H3,(H,29,34)/t18-,20-,22-/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50387264
PNG
(CHEMBL2048704)
Show SMILES CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H43ClN4O3/c1-18(2)20(26(35)30-19-10-6-5-7-11-19)14-24(33)22(29)15-31-16-25(34)32(17-27(31,3)4)23-13-9-8-12-21(23)28/h8-9,12-13,18-20,22,24,33H,5-7,10-11,14-17,29H2,1-4H3,(H,30,35)/t20-,22-,24-/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human purified renin


Bioorg Med Chem Lett 22: 4561-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.092
BindingDB Entry DOI: 10.7270/Q2BK1DD9
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50387263
PNG
(CHEMBL2048703)
Show SMILES CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(C)C
Show InChI InChI=1S/C26H43ClN4O3/c1-7-18(4)13-29-25(34)19(17(2)3)12-23(32)21(28)14-30-15-24(33)31(16-26(30,5)6)22-11-9-8-10-20(22)27/h8-11,17-19,21,23,32H,7,12-16,28H2,1-6H3,(H,29,34)/t18-,19-,21-,23-/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human purified renin


Bioorg Med Chem Lett 22: 4561-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.092
BindingDB Entry DOI: 10.7270/Q2BK1DD9
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50387262
PNG
(CHEMBL2048702)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(C)C
Show InChI InChI=1S/C25H41ClN4O3/c1-6-7-12-28-24(33)18(17(2)3)13-22(31)20(27)14-29-15-23(32)30(16-25(29,4)5)21-11-9-8-10-19(21)26/h8-11,17-18,20,22,31H,6-7,12-16,27H2,1-5H3,(H,28,33)/t18-,20-,22-/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human purified renin


Bioorg Med Chem Lett 22: 4561-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.092
BindingDB Entry DOI: 10.7270/Q2BK1DD9
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50322036
PNG
(CHEMBL1173125 | Ethyl(2S,6S)-4-{[(7-carbamoyl-8H-i...)
Show SMILES CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(N)=O)c2Cc3scnc3-c12)N[C@@H](C)C(=O)OCC
Show InChI InChI=1S/C22H29N4O7PS/c1-5-31-21(28)12(3)25-34(30,26-13(4)22(29)32-6-2)11-33-16-8-7-14(20(23)27)15-9-17-19(18(15)16)24-10-35-17/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H2,23,27)(H2,25,26,30)/t12-,13-/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human FBase


Bioorg Med Chem 18: 5346-51 (2010)


Article DOI: 10.1016/j.bmc.2010.05.041
BindingDB Entry DOI: 10.7270/Q2TB17V0
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50296531
PNG
(CHEMBL550800 | N-(5-(3,4-dichlorobenzyl)thiazol-2-...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1
Show InChI InChI=1S/C20H18Cl2N2O4S/c1-27-17-5-3-13(10-18(17)28-7-6-25)19(26)24-20-23-11-14(29-20)8-12-2-4-15(21)16(22)9-12/h2-5,9-11,25H,6-8H2,1H3,(H,23,24,26)
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50296526
PNG
(CHEMBL552126 | N-(5-(3,5-dichlorobenzyl)thiazol-2-...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cc(Cl)cc(Cl)c2)s1
Show InChI InChI=1S/C20H18Cl2N2O4S/c1-27-17-3-2-13(9-18(17)28-5-4-25)19(26)24-20-23-11-16(29-20)8-12-6-14(21)10-15(22)7-12/h2-3,6-7,9-11,25H,4-5,8H2,1H3,(H,23,24,26)
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50296522
PNG
(CHEMBL561588 | N-(5-(3-chlorobenzyl)thiazol-2-yl)-...)
Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
Show InChI InChI=1S/C20H19ClN2O4S/c1-26-17-6-5-14(11-18(17)27-8-7-24)19(25)23-20-22-12-16(28-20)10-13-3-2-4-15(21)9-13/h2-6,9,11-12,24H,7-8,10H2,1H3,(H,22,23,25)
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 19: 4151-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.119
BindingDB Entry DOI: 10.7270/Q21836H1
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434412
PNG
(CHEMBL2387448)
Show SMILES C[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NCC(C)(C)C
Show InChI InChI=1S/C24H39ClN4O3/c1-16(22(32)27-14-23(2,3)4)11-20(30)18(26)12-28-13-21(31)29(15-24(28,5)6)19-10-8-7-9-17(19)25/h7-10,16,18,20,30H,11-15,26H2,1-6H3,(H,27,32)/t16-,18+,20+/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434434
PNG
(CHEMBL2387558)
Show SMILES CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C25H33ClFN5O3/c1-4-16(24(35)30-22-10-9-17(27)12-29-22)11-21(33)19(28)13-31-14-23(34)32(15-25(31,2)3)20-8-6-5-7-18(20)26/h5-10,12,16,19,21,33H,4,11,13-15,28H2,1-3H3,(H,29,30,35)/t16-,19+,21+/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434429
PNG
(CHEMBL2387563)
Show SMILES CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NCC(CC)(CC)CO
Show InChI InChI=1S/C27H45ClN4O4/c1-6-19(25(36)30-16-27(7-2,8-3)18-33)13-23(34)21(29)14-31-15-24(35)32(17-26(31,4)5)22-12-10-9-11-20(22)28/h9-12,19,21,23,33-34H,6-8,13-18,29H2,1-5H3,(H,30,36)/t19-,21+,23+/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50439255
PNG
(CHEMBL2419040)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@@H](C1)N1CC(=O)N(CC1(C)C)c1ccccc1Cl)c1ccc(F)cn1
Show InChI InChI=1S/C28H37ClFN5O2/c1-18(2)11-24(23-10-9-20(30)14-32-23)33-27(37)19-12-21(15-31-13-19)35-16-26(36)34(17-28(35,3)4)25-8-6-5-7-22(25)29/h5-10,14,18-19,21,24,31H,11-13,15-17H2,1-4H3,(H,33,37)/t19-,21+,24+/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate i...


Bioorg Med Chem 21: 5907-22 (2013)


Article DOI: 10.1016/j.bmc.2013.06.057
BindingDB Entry DOI: 10.7270/Q2TH8P4B
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50338910
PNG
(1-{3-[{4-Chloro-2-[(2,3-dimethoxyphenyl)hydroxymet...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)CCC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1cccc(OC)c1OC
Show InChI InChI=1S/C32H43ClN2O7/c1-7-42-31(39)21-15-17-34(18-16-21)27(36)13-14-28(37)35(20-32(2,3)4)25-12-11-22(33)19-24(25)29(38)23-9-8-10-26(40-5)30(23)41-6/h8-12,19,21,29,38H,7,13-18,20H2,1-6H3
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


Bioorg Med Chem 19: 1930-49 (2011)


Article DOI: 10.1016/j.bmc.2011.01.065
BindingDB Entry DOI: 10.7270/Q2ZG6SJ3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50439253
PNG
(CHEMBL2419042)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@@H](C1)N1CC(=O)N(CC1(C)C)c1ccccc1Cl)c1ccno1
Show InChI InChI=1S/C26H36ClN5O3/c1-17(2)11-21(23-9-10-29-35-23)30-25(34)18-12-19(14-28-13-18)32-15-24(33)31(16-26(32,3)4)22-8-6-5-7-20(22)27/h5-10,17-19,21,28H,11-16H2,1-4H3,(H,30,34)/t18-,19+,21+/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate i...


Bioorg Med Chem 21: 5907-22 (2013)


Article DOI: 10.1016/j.bmc.2013.06.057
BindingDB Entry DOI: 10.7270/Q2TH8P4B
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434427
PNG
(CHEMBL2387565)
Show SMILES CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NCC1(CO)CCCCC1
Show InChI InChI=1S/C28H45ClN4O4/c1-4-20(26(37)31-17-28(19-34)12-8-5-9-13-28)14-24(35)22(30)15-32-16-25(36)33(18-27(32,2)3)23-11-7-6-10-21(23)29/h6-7,10-11,20,22,24,34-35H,4-5,8-9,12-19,30H2,1-3H3,(H,31,37)/t20-,22+,24+/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434428
PNG
(CHEMBL2387564)
Show SMILES CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NCC1(CO)CCCC1
Show InChI InChI=1S/C27H43ClN4O4/c1-4-19(25(36)30-16-27(18-33)11-7-8-12-27)13-23(34)21(29)14-31-15-24(35)32(17-26(31,2)3)22-10-6-5-9-20(22)28/h5-6,9-10,19,21,23,33-34H,4,7-8,11-18,29H2,1-3H3,(H,30,36)/t19-,21+,23+/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428682
PNG
(CHEMBL2332705)
Show SMILES COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
Show InChI InChI=1S/C30H35F2N3O6/c1-17-3-7-20(31)14-25(17)34-30-33-24-12-6-19(27(32)28(24)41-30)13-26(36)35-21(15-39-2)8-9-22(35)16-40-23-10-4-18(5-11-23)29(37)38/h3,6-7,12,14,18,21-23H,4-5,8-11,13,15-16H2,1-2H3,(H,33,34)(H,37,38)/t18-,21-,22-,23-/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay


Bioorg Med Chem 21: 42-61 (2012)


Article DOI: 10.1016/j.bmc.2012.11.003
BindingDB Entry DOI: 10.7270/Q2DV1M7X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434411
PNG
(CHEMBL2387449)
Show SMILES C[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1cc(F)ccc1C)C(=O)NCC(C)(C)C
Show InChI InChI=1S/C25H41FN4O3/c1-16-8-9-18(26)11-20(16)30-15-25(6,7)29(13-22(30)32)12-19(27)21(31)10-17(2)23(33)28-14-24(3,4)5/h8-9,11,17,19,21,31H,10,12-15,27H2,1-7H3,(H,28,33)/t17-,19+,21+/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50338907
PNG
(CHEMBL1684996 | Ethyl 1-{4-[{4-chloro-2-[hydroxy(2...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)CCC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1ccccc1OC
Show InChI InChI=1S/C31H41ClN2O6/c1-6-40-30(38)21-15-17-33(18-16-21)27(35)13-14-28(36)34(20-31(2,3)4)25-12-11-22(32)19-24(25)29(37)23-9-7-8-10-26(23)39-5/h7-12,19,21,29,37H,6,13-18,20H2,1-5H3
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


Bioorg Med Chem 19: 1930-49 (2011)


Article DOI: 10.1016/j.bmc.2011.01.065
BindingDB Entry DOI: 10.7270/Q2ZG6SJ3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434424
PNG
(CHEMBL2387568)
Show SMILES C[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Show InChI InChI=1S/C29H43ClN4O4/c1-17(27(37)32-26-19-9-18-10-20(26)13-29(38,11-18)12-19)8-24(35)22(31)14-33-15-25(36)34(16-28(33,2)3)23-7-5-4-6-21(23)30/h4-7,17-20,22,24,26,35,38H,8-16,31H2,1-3H3,(H,32,37)/t17-,18?,19?,20?,22+,24+,26-,29-/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50434423
PNG
(CHEMBL2387569)
Show SMILES CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
Show InChI InChI=1S/C30H45ClN4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38)/t18?,19-,20?,21?,23+,25+,27-,30+/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 min...


Bioorg Med Chem 21: 3175-96 (2013)


Article DOI: 10.1016/j.bmc.2013.03.022
BindingDB Entry DOI: 10.7270/Q2GT5PJK
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50338892
PNG
(Benzyl 4-{4-[{4-chloro-2-[(2-chlorophenyl)(hydroxy...)
Show SMILES CC(C)(C)CN(C(=O)CCC(=O)N1CCN(CC1)C(=O)OCc1ccccc1)c1ccc(Cl)cc1C(O)c1ccccc1Cl
Show InChI InChI=1S/C34H39Cl2N3O5/c1-34(2,3)23-39(29-14-13-25(35)21-27(29)32(42)26-11-7-8-12-28(26)36)31(41)16-15-30(40)37-17-19-38(20-18-37)33(43)44-22-24-9-5-4-6-10-24/h4-14,21,32,42H,15-20,22-23H2,1-3H3
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


Bioorg Med Chem 19: 1930-49 (2011)


Article DOI: 10.1016/j.bmc.2011.01.065
BindingDB Entry DOI: 10.7270/Q2ZG6SJ3
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50358997
PNG
(CHEMBL1921822)
Show SMILES CC(C)N1CCc2nc(sc2C1)C(=O)Nc1cc(ccc1CCC(=O)Nc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1S/C26H27BrN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using S-2222 as substrate by spectrophotometry


Bioorg Med Chem Lett 21: 7337-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.021
BindingDB Entry DOI: 10.7270/Q2V40VM5
More data for this
Ligand-Target Pair
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