Found 573 hits with Last Name = 'hubbard' and Initial = 'b' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Diacylglycerol O-acyltransferase 2
(Homo sapiens (Human)) | BDBM50499290
(CHEMBL3734797)Show SMILES Cc1noc(n1)[C@H]1C[C@@H]1C(=O)NCc1ccc(-c2cccc(OC(F)(F)F)c2)c2CCN(Cc12)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C29H32F3N5O4/c1-16-34-26(41-36-16)23-13-22(23)25(38)33-14-18-8-9-20(17-6-5-7-19(12-17)40-29(30,31)32)21-10-11-37(15-24(18)21)27(39)35-28(2,3)4/h5-9,12,22-23H,10-11,13-15H2,1-4H3,(H,33,38)(H,35,39)/t22-,23-/m0/s1 | Reactome pathway
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| PC cid
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| Article
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DGAT2 expressed in Sf9 cell membranes assessed as triolein formation by LC/MS/MS analysis using oleoyl-CoA as substrate |
J Med Chem 58: 9345-53 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01345
BindingDB Entry DOI: 10.7270/Q28W3H9F |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 2
(Homo sapiens (Human)) | BDBM50499298
(CHEMBL3734847)Show SMILES COc1cccc(c1)-c1ccc(CNC(=O)[C@H]2C[C@@H]2c2nc(C)no2)c2CN(CCc12)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C29H35N5O4/c1-17-31-27(38-33-17)24-14-23(24)26(35)30-15-19-9-10-21(18-7-6-8-20(13-18)37-5)22-11-12-34(16-25(19)22)28(36)32-29(2,3)4/h6-10,13,23-24H,11-12,14-16H2,1-5H3,(H,30,35)(H,32,36)/t23-,24-/m0/s1 | Reactome pathway
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| PC cid
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| Article
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DGAT2 expressed in Sf9 cell membranes assessed as triolein formation by LC/MS/MS analysis using oleoyl-CoA as substrate |
J Med Chem 58: 9345-53 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01345
BindingDB Entry DOI: 10.7270/Q28W3H9F |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 2
(Homo sapiens (Human)) | BDBM50499292
(CHEMBL3734764)Show SMILES COc1cccc(c1)-c1ccc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)c2CN(CCc12)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C32H37N3O3/c1-32(2,3)34-31(37)35-16-15-26-25(22-11-8-12-24(17-22)38-4)14-13-23(29(26)20-35)19-33-30(36)28-18-27(28)21-9-6-5-7-10-21/h5-14,17,27-28H,15-16,18-20H2,1-4H3,(H,33,36)(H,34,37)/t27-,28+/m0/s1 | Reactome pathway
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| PC cid
PC sid
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| Article
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DGAT2 expressed in Sf9 cell membranes assessed as triolein formation by LC/MS/MS analysis using oleoyl-CoA as substrate |
J Med Chem 58: 9345-53 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01345
BindingDB Entry DOI: 10.7270/Q28W3H9F |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445795
(CHEMBL3104818)Show SMILES Cc1nc(sc1C(=O)NCc1cccnc1)N1CCN(Cc2ccc(F)cc2)C1=O Show InChI InChI=1S/C21H20FN5O2S/c1-14-18(19(28)24-12-16-3-2-8-23-11-16)30-20(25-14)27-10-9-26(21(27)29)13-15-4-6-17(22)7-5-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,28) | PDB
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| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445794
(CHEMBL3104819)Show SMILES Cc1nc(sc1C(=O)NCc1cccnc1)N1CCN(CCCc2ccccc2)C1=O Show InChI InChI=1S/C23H25N5O2S/c1-17-20(21(29)25-16-19-9-5-11-24-15-19)31-22(26-17)28-14-13-27(23(28)30)12-6-10-18-7-3-2-4-8-18/h2-5,7-9,11,15H,6,10,12-14,16H2,1H3,(H,25,29) | PDB
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| Article
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445795
(CHEMBL3104818)Show SMILES Cc1nc(sc1C(=O)NCc1cccnc1)N1CCN(Cc2ccc(F)cc2)C1=O Show InChI InChI=1S/C21H20FN5O2S/c1-14-18(19(28)24-12-16-3-2-8-23-11-16)30-20(25-14)27-10-9-26(21(27)29)13-15-4-6-17(22)7-5-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,28) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM50239481
(CHEMBL4061308)Show SMILES COc1ccc(cc1)-c1nnc(o1)-c1ccc2nc([nH]c2c1)-c1c(C)cc(CCC(O)=O)cc1C Show InChI InChI=1S/C27H24N4O4/c1-15-12-17(4-11-23(32)33)13-16(2)24(15)25-28-21-10-7-19(14-22(21)29-25)27-31-30-26(35-27)18-5-8-20(34-3)9-6-18/h5-10,12-14H,4,11H2,1-3H3,(H,28,29)(H,32,33) | PDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diole... |
J Med Chem 60: 4657-4664 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00173
BindingDB Entry DOI: 10.7270/Q2B27XF2 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445786
(CHEMBL3104605)Show SMILES Cc1nc(sc1C(=O)NCc1ncco1)N1CCN(Cc2ccc(F)cc2)C1=O Show InChI InChI=1S/C19H18FN5O3S/c1-12-16(17(26)22-10-15-21-6-9-28-15)29-18(23-12)25-8-7-24(19(25)27)11-13-2-4-14(20)5-3-13/h2-6,9H,7-8,10-11H2,1H3,(H,22,26) | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445731
(CHEMBL3104392)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(OCCC2CC2)cc1=O Show InChI InChI=1S/C22H23N3O3S/c1-15-20(21(27)23-14-17-5-3-2-4-6-17)29-22(24-15)25-11-9-18(13-19(25)26)28-12-10-16-7-8-16/h2-6,9,11,13,16H,7-8,10,12,14H2,1H3,(H,23,27) | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445788
(CHEMBL3104825)Show SMILES Cc1nc(sc1C(=O)NCc1ccccn1)N1CCN(Cc2ccc(F)cc2)C1=O Show InChI InChI=1S/C21H20FN5O2S/c1-14-18(19(28)24-12-17-4-2-3-9-23-17)30-20(25-14)27-11-10-26(21(27)29)13-15-5-7-16(22)8-6-15/h2-9H,10-13H2,1H3,(H,24,28) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445732
(CHEMBL3104401)Show InChI InChI=1S/C17H15N3O3S/c1-11-15(16(23)18-10-12-5-3-2-4-6-12)24-17(19-11)20-8-7-13(21)9-14(20)22/h2-9,21H,10H2,1H3,(H,18,23) | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM50239482
(CHEMBL1683001)Show SMILES Cc1cc(CCC(O)=O)cc(C)c1-c1nc2ccc(cc2[nH]1)C(=O)Nc1ccc2ccccc2n1 Show InChI InChI=1S/C28H24N4O3/c1-16-13-18(7-12-25(33)34)14-17(2)26(16)27-30-22-10-8-20(15-23(22)31-27)28(35)32-24-11-9-19-5-3-4-6-21(19)29-24/h3-6,8-11,13-15H,7,12H2,1-2H3,(H,30,31)(H,33,34)(H,29,32,35) | PDB
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| Article
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diole... |
J Med Chem 60: 4657-4664 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00173
BindingDB Entry DOI: 10.7270/Q2B27XF2 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445785
(CHEMBL3104606)Show InChI InChI=1S/C15H15FN4O2S/c1-9-12(13(17)21)23-14(18-9)20-7-6-19(15(20)22)8-10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3,(H2,17,21) | PDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445734
(CHEMBL3104405)Show InChI InChI=1S/C17H14FN3O3S/c1-10-15(16(24)19-9-11-2-4-12(18)5-3-11)25-17(20-10)21-7-6-13(22)8-14(21)23/h2-8,22H,9H2,1H3,(H,19,24) | PDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445794
(CHEMBL3104819)Show SMILES Cc1nc(sc1C(=O)NCc1cccnc1)N1CCN(CCCc2ccccc2)C1=O Show InChI InChI=1S/C23H25N5O2S/c1-17-20(21(29)25-16-19-9-5-11-24-15-19)31-22(26-17)28-14-13-27(23(28)30)12-6-10-18-7-3-2-4-8-18/h2-5,7-9,11,15H,6,10,12-14,16H2,1H3,(H,25,29) | PDB
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM50239480
(CHEMBL4074410)Show SMILES COc1ccc(cc1)-c1nnc(o1)-c1ccc2nc([nH]c2c1)-c1c(C)cc(CC(C)(C)C(O)=O)cc1C Show InChI InChI=1S/C29H28N4O4/c1-16-12-18(15-29(3,4)28(34)35)13-17(2)24(16)25-30-22-11-8-20(14-23(22)31-25)27-33-32-26(37-27)19-6-9-21(36-5)10-7-19/h6-14H,15H2,1-5H3,(H,30,31)(H,34,35) | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diole... |
J Med Chem 60: 4657-4664 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00173
BindingDB Entry DOI: 10.7270/Q2B27XF2 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445728
(CHEMBL3104407)Show SMILES Cc1nc(sc1C(=O)NCc1ccc(F)c(F)c1)-n1ccc(O)cc1=O Show InChI InChI=1S/C17H13F2N3O3S/c1-9-15(16(25)20-8-10-2-3-12(18)13(19)6-10)26-17(21-9)22-5-4-11(23)7-14(22)24/h2-7,23H,8H2,1H3,(H,20,25) | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445738
(CHEMBL3104406)Show InChI InChI=1S/C17H14FN3O3S/c1-10-15(16(24)19-9-11-3-2-4-12(18)7-11)25-17(20-10)21-6-5-13(22)8-14(21)23/h2-8,22H,9H2,1H3,(H,19,24) | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445726
(CHEMBL3104390)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(CCc2ccccc2)cc1=O Show InChI InChI=1S/C25H23N3O2S/c1-18-23(24(30)26-17-21-10-6-3-7-11-21)31-25(27-18)28-15-14-20(16-22(28)29)13-12-19-8-4-2-5-9-19/h2-11,14-16H,12-13,17H2,1H3,(H,26,30) | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
(Homo sapiens (Human)) | BDBM50499286
(CHEMBL3735388)Show SMILES COc1cccc(c1)-c1ccc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)c2CN(CCc12)C(C)=O |r| Show InChI InChI=1S/C29H30N2O3/c1-19(32)31-14-13-25-24(21-9-6-10-23(15-21)34-2)12-11-22(28(25)18-31)17-30-29(33)27-16-26(27)20-7-4-3-5-8-20/h3-12,15,26-27H,13-14,16-18H2,1-2H3,(H,30,33)/t26-,27+/m0/s1 | PDB
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| PC cid
PC sid
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| Article
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Inhibition of MGAT2 (unknown origin) by CPM assay |
J Med Chem 58: 9345-53 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01345
BindingDB Entry DOI: 10.7270/Q28W3H9F |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM50239484
(CHEMBL4103025)Show SMILES COc1ccc(cc1)-c1nnc(o1)-c1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl Show InChI InChI=1S/C22H14Cl2N4O2/c1-29-14-8-5-12(6-9-14)21-27-28-22(30-21)13-7-10-17-18(11-13)26-20(25-17)19-15(23)3-2-4-16(19)24/h2-11H,1H3,(H,25,26) | PDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diole... |
J Med Chem 60: 4657-4664 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00173
BindingDB Entry DOI: 10.7270/Q2B27XF2 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445725
(CHEMBL3104394)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(OCc2cscn2)cc1=O Show InChI InChI=1S/C21H18N4O3S2/c1-14-19(20(27)22-10-15-5-3-2-4-6-15)30-21(24-14)25-8-7-17(9-18(25)26)28-11-16-12-29-13-23-16/h2-9,12-13H,10-11H2,1H3,(H,22,27) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445737
(CHEMBL3104395)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(cc1=O)C(F)(F)F Show InChI InChI=1S/C18H14F3N3O2S/c1-11-15(16(26)22-10-12-5-3-2-4-6-12)27-17(23-11)24-8-7-13(9-14(24)25)18(19,20)21/h2-9H,10H2,1H3,(H,22,26) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445736
(CHEMBL3104389)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(OCc2ccccc2)cc1=O Show InChI InChI=1S/C24H21N3O3S/c1-17-22(23(29)25-15-18-8-4-2-5-9-18)31-24(26-17)27-13-12-20(14-21(27)28)30-16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,25,29) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445736
(CHEMBL3104389)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(OCc2ccccc2)cc1=O Show InChI InChI=1S/C24H21N3O3S/c1-17-22(23(29)25-15-18-8-4-2-5-9-18)31-24(26-17)27-13-12-20(14-21(27)28)30-16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,25,29) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445778
(CHEMBL3104812)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-c1nnc(Cc2ccccc2)[nH]1 Show InChI InChI=1S/C21H19N5OS/c1-14-18(20(27)22-13-16-10-6-3-7-11-16)28-21(23-14)19-24-17(25-26-19)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,22,27)(H,24,25,26) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM50388921
(CHEMBL2063281)Show SMILES Cc1ccc(NC(=O)c2ccc3nc([nH]c3c2)-c2c(C)cc(OCC(O)=O)cc2C)cc1C Show InChI InChI=1S/C26H25N3O4/c1-14-5-7-19(9-15(14)2)27-26(32)18-6-8-21-22(12-18)29-25(28-21)24-16(3)10-20(11-17(24)4)33-13-23(30)31/h5-12H,13H2,1-4H3,(H,27,32)(H,28,29)(H,30,31) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant His6-tagged DGAT1 expressed in insect Sf9 cells |
ACS Med Chem Lett 3: 411-415 (2012)
Article DOI: 10.1021/ml3000512
BindingDB Entry DOI: 10.7270/Q2PC33FT |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM50388923
(CHEMBL2063283)Show SMILES Cc1ccc(NC(=O)c2ccc3nc([nH]c3c2)-c2c(C)cc(CCC(O)=O)cc2C)cc1C Show InChI InChI=1S/C27H27N3O3/c1-15-5-8-21(13-16(15)2)28-27(33)20-7-9-22-23(14-20)30-26(29-22)25-17(3)11-19(12-18(25)4)6-10-24(31)32/h5,7-9,11-14H,6,10H2,1-4H3,(H,28,33)(H,29,30)(H,31,32) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant His6-tagged DGAT1 expressed in insect Sf9 cells |
ACS Med Chem Lett 3: 411-415 (2012)
Article DOI: 10.1021/ml3000512
BindingDB Entry DOI: 10.7270/Q2PC33FT |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445783
(CHEMBL3104608)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)N1CCN(Cc2ccccc2)C1=O Show InChI InChI=1S/C22H22N4O2S/c1-16-19(20(27)23-14-17-8-4-2-5-9-17)29-21(24-16)26-13-12-25(22(26)28)15-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H,23,27) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445735
(CHEMBL3104393)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(OCC2CCCO2)cc1=O Show InChI InChI=1S/C22H23N3O4S/c1-15-20(21(27)23-13-16-6-3-2-4-7-16)30-22(24-15)25-10-9-17(12-19(25)26)29-14-18-8-5-11-28-18/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3,(H,23,27) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445734
(CHEMBL3104405)Show InChI InChI=1S/C17H14FN3O3S/c1-10-15(16(24)19-9-11-2-4-12(18)5-3-11)25-17(20-10)21-7-6-13(22)8-14(21)23/h2-8,22H,9H2,1H3,(H,19,24) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445733
(CHEMBL3104396)Show InChI InChI=1S/C18H17N3O2S/c1-12-8-9-21(15(22)10-12)18-20-13(2)16(24-18)17(23)19-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,23) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM50239483
(CHEMBL4088335)Show SMILES Cc1cc(CC(C)(C)C(O)=O)cc(C)c1-c1nc2ccc(cc2[nH]1)C(=O)Nc1ccc2ccccc2n1 Show InChI InChI=1S/C30H28N4O3/c1-17-13-19(16-30(3,4)29(36)37)14-18(2)26(17)27-32-23-11-9-21(15-24(23)33-27)28(35)34-25-12-10-20-7-5-6-8-22(20)31-25/h5-15H,16H2,1-4H3,(H,32,33)(H,36,37)(H,31,34,35) | PDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diole... |
J Med Chem 60: 4657-4664 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00173
BindingDB Entry DOI: 10.7270/Q2B27XF2 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445780
(CHEMBL3104613)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-c1cn(Cc2ccccc2)nn1 Show InChI InChI=1S/C21H19N5OS/c1-15-19(20(27)22-12-16-8-4-2-5-9-16)28-21(23-15)18-14-26(25-24-18)13-17-10-6-3-7-11-17/h2-11,14H,12-13H2,1H3,(H,22,27) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445732
(CHEMBL3104401)Show InChI InChI=1S/C17H15N3O3S/c1-11-15(16(23)18-10-12-5-3-2-4-6-12)24-17(19-11)20-8-7-13(21)9-14(20)22/h2-9,21H,10H2,1H3,(H,18,23) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM50388924
(CHEMBL2063284)Show SMILES Cc1cc(CCC(O)=O)cc(C)c1-c1nc2ccc(cc2[nH]1)C(=O)Nc1ccc(cc1)C(C)(C)C Show InChI InChI=1S/C29H31N3O3/c1-17-14-19(6-13-25(33)34)15-18(2)26(17)27-31-23-12-7-20(16-24(23)32-27)28(35)30-22-10-8-21(9-11-22)29(3,4)5/h7-12,14-16H,6,13H2,1-5H3,(H,30,35)(H,31,32)(H,33,34) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant His6-tagged DGAT1 expressed in insect Sf9 cells |
ACS Med Chem Lett 3: 411-415 (2012)
Article DOI: 10.1021/ml3000512
BindingDB Entry DOI: 10.7270/Q2PC33FT |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445788
(CHEMBL3104825)Show SMILES Cc1nc(sc1C(=O)NCc1ccccn1)N1CCN(Cc2ccc(F)cc2)C1=O Show InChI InChI=1S/C21H20FN5O2S/c1-14-18(19(28)24-12-17-4-2-3-9-23-17)30-20(25-14)27-11-10-26(21(27)29)13-15-5-7-16(22)8-6-15/h2-9H,10-13H2,1H3,(H,24,28) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445731
(CHEMBL3104392)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(OCCC2CC2)cc1=O Show InChI InChI=1S/C22H23N3O3S/c1-15-20(21(27)23-14-17-5-3-2-4-6-17)29-22(24-15)25-11-9-18(13-19(25)26)28-12-10-16-7-8-16/h2-6,9,11,13,16H,7-8,10,12,14H2,1H3,(H,23,27) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445730
(CHEMBL3104397)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(cc1=O)C1CC1 Show InChI InChI=1S/C20H19N3O2S/c1-13-18(19(25)21-12-14-5-3-2-4-6-14)26-20(22-13)23-10-9-16(11-17(23)24)15-7-8-15/h2-6,9-11,15H,7-8,12H2,1H3,(H,21,25) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445729
(CHEMBL3104408)Show SMILES Cc1nc(sc1C(=O)NCCc1ccc(F)cc1)-n1ccc(O)cc1=O Show InChI InChI=1S/C18H16FN3O3S/c1-11-16(17(25)20-8-6-12-2-4-13(19)5-3-12)26-18(21-11)22-9-7-14(23)10-15(22)24/h2-5,7,9-10,23H,6,8H2,1H3,(H,20,25) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445796
(CHEMBL3104817)Show SMILES Cc1nc(sc1C(=O)NCc1cccnc1)N1CCN(Cc2ccccc2)C1=O Show InChI InChI=1S/C21H21N5O2S/c1-15-18(19(27)23-13-17-8-5-9-22-12-17)29-20(24-15)26-11-10-25(21(26)28)14-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H,23,27) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445793
(CHEMBL3104820)Show SMILES Cc1nc(sc1C(=O)NCc1cccnc1)N1CCN(CC2CCCCC2)C1=O Show InChI InChI=1S/C21H27N5O2S/c1-15-18(19(27)23-13-17-8-5-9-22-12-17)29-20(24-15)26-11-10-25(21(26)28)14-16-6-3-2-4-7-16/h5,8-9,12,16H,2-4,6-7,10-11,13-14H2,1H3,(H,23,27) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445790
(CHEMBL3104823)Show InChI InChI=1S/C18H23N5O2S/c1-3-4-8-22-9-10-23(18(22)25)17-21-13(2)15(26-17)16(24)20-12-14-6-5-7-19-11-14/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,20,24) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM50239486
(CHEMBL4062866)Show SMILES Clc1ccc(cc1)-c1nnc(o1)-c1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl Show InChI InChI=1S/C21H11Cl3N4O/c22-13-7-4-11(5-8-13)20-27-28-21(29-20)12-6-9-16-17(10-12)26-19(25-16)18-14(23)2-1-3-15(18)24/h1-10H,(H,25,26) | PDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diole... |
J Med Chem 60: 4657-4664 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00173
BindingDB Entry DOI: 10.7270/Q2B27XF2 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445791
(CHEMBL3104822)Show InChI InChI=1S/C18H21N5O2S/c1-12-15(16(24)20-10-14-3-2-6-19-9-14)26-17(21-12)23-8-7-22(18(23)25)11-13-4-5-13/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3,(H,20,24) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445728
(CHEMBL3104407)Show SMILES Cc1nc(sc1C(=O)NCc1ccc(F)c(F)c1)-n1ccc(O)cc1=O Show InChI InChI=1S/C17H13F2N3O3S/c1-9-15(16(25)20-8-10-2-3-12(18)13(19)6-10)26-17(21-9)22-5-4-11(23)7-14(22)24/h2-7,23H,8H2,1H3,(H,20,25) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Acyl-CoA desaturase 1
(Mus musculus) | BDBM50445727
(CHEMBL3104413)Show InChI InChI=1S/C14H15N3O3S/c1-8-12(13(20)15-7-9-2-3-9)21-14(16-8)17-5-4-10(18)6-11(17)19/h4-6,9,18H,2-3,7H2,1H3,(H,15,20) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in mouse liver microsomes |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445726
(CHEMBL3104390)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(CCc2ccccc2)cc1=O Show InChI InChI=1S/C25H23N3O2S/c1-18-23(24(30)26-17-21-10-6-3-7-11-21)31-25(27-18)28-15-14-20(16-22(28)29)13-12-19-8-4-2-5-9-19/h2-11,14-16H,12-13,17H2,1H3,(H,26,30) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445783
(CHEMBL3104608)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)N1CCN(Cc2ccccc2)C1=O Show InChI InChI=1S/C22H22N4O2S/c1-16-19(20(27)23-14-17-8-4-2-5-9-17)29-21(24-16)26-13-12-25(22(26)28)15-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H,23,27) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate |
Bioorg Med Chem Lett 24: 520-5 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS |
More data for this
Ligand-Target Pair | |
Stearoyl-CoA desaturase
(Homo sapiens (Human)) | BDBM50445725
(CHEMBL3104394)Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(OCc2cscn2)cc1=O Show InChI InChI=1S/C21H18N4O3S2/c1-14-19(20(27)22-10-15-5-3-2-4-6-15)30-21(24-14)25-8-7-17(9-18(25)26)28-11-16-12-29-13-23-16/h2-9,12-13H,10-11H2,1H3,(H,22,27) | PDB
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Xenon Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate |
Bioorg Med Chem Lett 24: 526-31 (2014)
Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1 |
More data for this
Ligand-Target Pair | |
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