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Compile Data Set for Download or QSAR

Found 2204 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
Coagulation factor X


(Oryctolagus cuniculus)
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/s2
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1.74n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of rabbit factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/s2
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2.85n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Rattus norvegicus (rat))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/s2
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8.77n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/s2
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41n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/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-/s2
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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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/s2
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2.54E+3n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/s2
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2.10E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/s2
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2.30E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human plasmin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/s2
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6.82E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human plasmin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant factor 7a/soluble tissue factor by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/s2
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>2.00E+6n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0300n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0300n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SCD1


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0300n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
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)
BDBM50330378
PNG
(5-Chloro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Clc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23ClN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330378
PNG
(5-Chloro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Clc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23ClN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306116
PNG
(CHEMBL594289 | N-(2-hydroxy-2-phenylethyl)-6-(spir...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1ccccc1
Show InChI InChI=1/C26H28N4O3/c31-22(19-6-2-1-3-7-19)18-27-25(32)21-10-11-24(29-28-21)30-16-14-26(15-17-30)13-12-20-8-4-5-9-23(20)33-26/h1-11,22,31H,12-18H2,(H,27,32)
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330379
PNG
(5,8-Difluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-o...)
Show SMILES Fc1ccc(F)c2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H22F2N6O2/c26-18-3-4-19(27)23-17(18)7-8-25(35-23)9-12-33(13-10-25)21-6-5-20(29-30-21)24-32-31-22(34-24)14-16-2-1-11-28-15-16/h1-6,11,15H,7-10,12-14H2
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
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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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)
BDBM50306129
PNG
(1'-(6-(3-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-5-y...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)[nH]3)CCc12
Show InChI InChI=1S/C26H24F3N7O/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-36(14-11-25)23-7-6-20(32-34-23)24-31-22(33-35-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2,(H,31,33,35)
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n/an/a 0.130n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
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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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)
BDBM50330380
PNG
(5-Methyl-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Cc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H26N6O2/c1-18-4-2-6-22-20(18)9-10-26(34-22)11-14-32(15-12-26)23-8-7-21(28-29-23)25-31-30-24(33-25)16-19-5-3-13-27-17-19/h2-8,13,17H,9-12,14-16H2,1H3
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330380
PNG
(5-Methyl-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Cc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H26N6O2/c1-18-4-2-6-22-20(18)9-10-26(34-22)11-14-32(15-12-26)23-8-7-21(28-29-23)25-31-30-24(33-25)16-19-5-3-13-27-17-19/h2-8,13,17H,9-12,14-16H2,1H3
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
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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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)
BDBM50306126
PNG
(CHEMBL605412 | N-(2-hydroxy-2-(pyridin-3-yl)ethyl)...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(O2)cccc1C(F)(F)F)c1cccnc1
Show InChI InChI=1/C26H26F3N5O3/c27-26(28,29)19-4-1-5-22-18(19)8-9-25(37-22)10-13-34(14-11-25)23-7-6-20(32-33-23)24(36)31-16-21(35)17-3-2-12-30-15-17/h1-7,12,15,21,35H,8-11,13-14,16H2,(H,31,36)
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
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
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50442114
PNG
(CHEMBL2441090)
Show SMILES CCc1c(OC)cccc1[C@H]1O[C@H](CC(O)=O)c2nnc(n2-c2ccc(Cl)cc12)C(F)(F)F
Show InChI InChI=1/C22H19ClF3N3O4/c1-3-12-13(5-4-6-16(12)32-2)19-14-9-11(23)7-8-15(14)29-20(17(33-19)10-18(30)31)27-28-21(29)22(24,25)26/h4-9,17,19H,3,10H2,1-2H3,(H,30,31)/t17-,19-/s2
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n/an/a 0.360n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry


ACS Med Chem Lett 4: 932-6 (2013)


Article DOI: 10.1021/ml400151c
BindingDB Entry DOI: 10.7270/Q2J67JCV
More data for this
Ligand-Target Pair
Coagulation factor X


(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
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50238110
PNG
(CHEMBL4088766)
Show SMILES CS(=O)(=O)N1CCC(CC1)C(O)c1cncnc1Sc1ccc(F)cc1
Show InChI InChI=1/C17H20FN3O3S2/c1-26(23,24)21-8-6-12(7-9-21)16(22)15-10-19-11-20-17(15)25-14-4-2-13(18)3-5-14/h2-5,10-12,16,22H,6-9H2,1H3
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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 human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition meas...


Bioorg Med Chem Lett 27: 1902-1906 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.034
BindingDB Entry DOI: 10.7270/Q2KS6TTS
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
Coagulation factor X


(Homo sapiens (Human))
BDBM35767
PNG
(cis-1,2-diaminocyclohexane derivative, 5h)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc(O)c3cc(Cl)ccc3n2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1/C27H31ClN6O4S/c1-33(2)27(38)14-4-6-18(30-24(36)21-12-22(35)16-11-15(28)5-7-17(16)29-21)20(10-14)31-25(37)26-32-19-8-9-34(3)13-23(19)39-26/h5,7,11-12,14,18,20H,4,6,8-10,13H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)/t14-,18-,20+/s2
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n/an/a 0.430n/an/an/an/a7.423



Daiichi Sankyo Co., Ltd



Assay Description
The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...


Bioorg Med Chem 17: 8221-33 (2009)


Article DOI: 10.1016/j.bmc.2009.10.024
BindingDB Entry DOI: 10.7270/Q2CC0Z1V
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306126
PNG
(CHEMBL605412 | N-(2-hydroxy-2-(pyridin-3-yl)ethyl)...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(O2)cccc1C(F)(F)F)c1cccnc1
Show InChI InChI=1/C26H26F3N5O3/c27-26(28,29)19-4-1-5-22-18(19)8-9-25(37-22)10-13-34(14-11-25)23-7-6-20(32-33-23)24(36)31-16-21(35)17-3-2-12-30-15-17/h1-7,12,15,21,35H,8-11,13-14,16H2,(H,31,36)
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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 SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
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=1/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


(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
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306112
PNG
(CHEMBL595247 | N-(2-hydroxy-2-phenylethyl)-6-(4-hy...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CC(O)c1ccccc1O2)c1ccccc1
Show InChI InChI=1/C26H28N4O4/c31-21-16-26(34-23-9-5-4-8-19(21)23)12-14-30(15-13-26)24-11-10-20(28-29-24)25(33)27-17-22(32)18-6-2-1-3-7-18/h1-11,21-22,31-32H,12-17H2,(H,27,33)
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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 SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14774
PNG
(3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl...)
Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
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n/an/a 0.490n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis


Bioorg Med Chem Lett 23: 3325-8 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50330379
PNG
(5,8-Difluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-o...)
Show SMILES Fc1ccc(F)c2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H22F2N6O2/c26-18-3-4-19(27)23-17(18)7-8-25(35-23)9-12-33(13-10-25)21-6-5-20(29-30-21)24-32-31-22(34-24)14-16-2-1-11-28-15-16/h1-6,11,15H,7-10,12-14H2
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n/an/a 0.5n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388376
PNG
(CHEMBL2057637)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(CC(O)=O)nn3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1/C26H25ClN4O5/c1-34-23-7-3-5-18(26(23)35-2)25-19-13-16(27)8-9-20(19)31-11-4-6-21(31)22(36-25)10-12-30-15-17(28-29-30)14-24(32)33/h3-9,11,13,15,22,25H,10,12,14H2,1-2H3,(H,32,33)/t22-,25-/s2
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n/an/a 0.510n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
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=1/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-/s2
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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
Fibronectin receptor beta/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=1/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-/s2
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n/an/a 0.510n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423675
PNG
(CHEMBL567396)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2c[nH]c3ccccc23)c(Cl)c1
Show InChI InChI=1/C29H31ClFN3O5/c30-24-11-17(5-10-26(24)33-28(36)23-14-32-25-4-2-1-3-22(23)25)12-27(35)34-15-19(31)13-20(34)16-39-21-8-6-18(7-9-21)29(37)38/h1-5,10-11,14,18-21,32H,6-9,12-13,15-16H2,(H,33,36)(H,37,38)/t18-,19-,20-,21-/s2
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n/an/a 0.530n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...


J Med Chem 52: 7974-92 (2009)


Article DOI: 10.1021/jm901154c
BindingDB Entry DOI: 10.7270/Q20G3MFV
More data for this
Ligand-Target Pair
Coagulation factor X


(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))
BDBM50306114
PNG
(CHEMBL594084 | N-(2-hydroxy-2-phenylethyl)-6-(3-hy...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)Oc1ccccc1CC2O)c1ccccc1
Show InChI InChI=1/C26H28N4O4/c31-21(18-6-2-1-3-7-18)17-27-25(33)20-10-11-24(29-28-20)30-14-12-26(13-15-30)23(32)16-19-8-4-5-9-22(19)34-26/h1-11,21,23,31-32H,12-17H2,(H,27,33)
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n/an/a 0.560n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388375
PNG
(CHEMBL2057636)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(nn3)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1/C25H23ClN4O5/c1-33-22-7-3-5-16(24(22)34-2)23-17-13-15(26)8-9-19(17)30-11-4-6-20(30)21(35-23)10-12-29-14-18(25(31)32)27-28-29/h3-9,11,13-14,21,23H,10,12H2,1-2H3,(H,31,32)/t21-,23-/s2
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n/an/a 0.590n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
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
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