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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50008318   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM247150
PNG
((S,E)-2-Methyl-N-(2,2,2-trifluoro-1-(4-((5,5,5-tri...)
Show SMILES Fc1cc(OCCCC(F)(F)F)ccc1[C@@]1(CC(c2ccc(s2)C2CC2)=C(c2nnn[nH]2)C(=O)N1)C(F)(F)F |r,t:28|
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518061
PNG
(CHEMBL4564881)
Show SMILES CCc1ccc(s1)-c1cc([nH]c(=O)c1-c1nn[nH]n1)-c1ccc(OCCCCCC(F)(F)F)cc1C(F)(F)F
Show InChI InChI=1S/C25H23F6N5O2S/c1-2-15-7-9-20(39-15)17-13-19(32-23(37)21(17)22-33-35-36-34-22)16-8-6-14(12-18(16)25(29,30)31)38-11-5-3-4-10-24(26,27)28/h6-9,12-13H,2-5,10-11H2,1H3,(H,32,37)(H,33,34,35,36)
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518066
PNG
(CHEMBL4572662)
Show SMILES O=C(CCNC1Cc2ccccc2C1)N1CCc2nc(SC3CCC3)n(-c3ccccc3)c(=O)c2C1
Show InChI InChI=1S/C29H32N4O2S/c34-27(13-15-30-22-17-20-7-4-5-8-21(20)18-22)32-16-14-26-25(19-32)28(35)33(23-9-2-1-3-10-23)29(31-26)36-24-11-6-12-24/h1-5,7-10,22,24,30H,6,11-19H2
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n/an/a 0.380n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2 using 2-monooleoyl glycerol/[1-14C]-oleoyl CoA as substrate after 30 mins by liquid scintillation counting meth...


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518064
PNG
(CHEMBL4463750)
Show SMILES FC(F)(F)c1ccc(OCCCCCNCC(=O)N2CCc3nc(SC4CCC4)n(-c4ccccc4)c(=O)c3C2)cc1
Show InChI InChI=1S/C31H35F3N4O3S/c32-31(33,34)22-12-14-24(15-13-22)41-19-6-2-5-17-35-20-28(39)37-18-16-27-26(21-37)29(40)38(23-8-3-1-4-9-23)30(36-27)42-25-10-7-11-25/h1,3-4,8-9,12-15,25,35H,2,5-7,10-11,16-21H2
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n/an/a 0.640n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM403538
PNG
(US10335401, No. I-47)
Show SMILES CC(C)(O)c1ccc(nc1)C1=C(CNC(=O)CS(C)(=O)=O)C(=O)N[C@@](C1)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F |r,c:11|
Show InChI InChI=1S/C28H31F6N3O6S/c1-25(2,40)18-7-10-22(35-14-18)20-13-26(28(32,33)34,37-24(39)21(20)15-36-23(38)16-44(3,41)42)17-5-8-19(9-6-17)43-12-4-11-27(29,30)31/h5-10,14,40H,4,11-13,15-16H2,1-3H3,(H,36,38)(H,37,39)/t26-/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM235244
PNG
(US9365558, 67 | US9822074, 67)
Show SMILES CS(=O)(=O)NC(=O)C1=C(C[C@](NC1=O)(c1ccc(OCCCCCC(F)(F)F)cc1F)C(F)(F)F)c1ccc(cc1)C(F)F |r,t:7|
Show InChI InChI=1S/C27H25F9N2O5S/c1-44(41,42)38-24(40)21-18(15-5-7-16(8-6-15)22(29)30)14-25(27(34,35)36,37-23(21)39)19-10-9-17(13-20(19)28)43-12-4-2-3-11-26(31,32)33/h5-10,13,22H,2-4,11-12,14H2,1H3,(H,37,39)(H,38,40)/t25-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518065
PNG
(CHEMBL4577504)
Show SMILES FC(F)(F)CCCOc1ccc2c(CC[C@]22CC(c3cnc(s3)C3CC3)=C(c3noc(=O)[nH]3)C(=O)N2)c1 |r,t:28|
Show InChI InChI=1S/C25H23F3N4O4S/c26-25(27,28)7-1-9-35-15-4-5-17-14(10-15)6-8-24(17)11-16(18-12-29-22(37-18)13-2-3-13)19(21(33)31-24)20-30-23(34)36-32-20/h4-5,10,12-13H,1-3,6-9,11H2,(H,31,33)(H,30,32,34)/t24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518063
PNG
(CHEMBL4465236)
Show SMILES O=C(CCNCC1COc2ccccc2O1)N1CCc2nc(SC3CCC3)n(-c3ccccc3)c(=O)c2C1
Show InChI InChI=1S/C29H32N4O4S/c34-27(13-15-30-17-21-19-36-25-11-4-5-12-26(25)37-21)32-16-14-24-23(18-32)28(35)33(20-7-2-1-3-8-20)29(31-24)38-22-9-6-10-22/h1-5,7-8,11-12,21-22,30H,6,9-10,13-19H2
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TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM272063
PNG
(US10065945, Example 57)
Show SMILES C[C@@H](N1CCc2ccc(cc2C1)S(=O)(=O)Nc1nc(no1)C(=O)N1CCCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C24H25F2N5O4S/c1-15(17-10-19(25)13-20(26)11-17)31-9-6-16-4-5-21(12-18(16)14-31)36(33,34)29-24-27-22(28-35-24)23(32)30-7-2-3-8-30/h4-5,10-13,15H,2-3,6-9,14H2,1H3,(H,27,28,29)/t15-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518069
PNG
(CHEMBL4542050 | US11479538, Example 22)
Show SMILES Fc1cc(OCCCC(F)(F)F)ccc1[C@@]1(CC(c2ncc(s2)C2CC2)=C(C(=O)N1)n1nn[nH]c1=O)C(F)(F)F |r,c:28|
Show InChI InChI=1S/C23H19F7N6O3S/c24-15-8-12(39-7-1-6-22(25,26)27)4-5-14(15)21(23(28,29)30)9-13(19-31-10-16(40-19)11-2-3-11)17(18(37)32-21)36-20(38)33-34-35-36/h4-5,8,10-11H,1-3,6-7,9H2,(H,32,37)(H,33,35,38)/t21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Mus musculus)
BDBM50518060
PNG
(CHEMBL4455357)
Show SMILES Cn1nc(cc1-c1cnc(nc1)N1CCc2cc(cc(N3CCCC3=O)c12)S(=O)(=O)Nc1c(F)cc(Cl)cc1F)C(F)(F)F
Show InChI InChI=1S/C27H21ClF5N7O3S/c1-38-20(11-22(36-38)27(31,32)33)15-12-34-26(35-13-15)40-6-4-14-7-17(10-21(25(14)40)39-5-2-3-23(39)41)44(42,43)37-24-18(29)8-16(28)9-19(24)30/h7-13,37H,2-6H2,1H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518071
PNG
(CHEMBL3545611)
Show SMILES CS(=O)(=O)N[C@@H](c1ccc(CNC[C@H]2COc3cccnc3O2)cc1)C(F)(F)F |r|
Show InChI InChI=1S/C18H20F3N3O4S/c1-29(25,26)24-16(18(19,20)21)13-6-4-12(5-7-13)9-22-10-14-11-27-15-3-2-8-23-17(15)28-14/h2-8,14,16,22,24H,9-11H2,1H3/t14-,16-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2 expressed in sf9 cells using 2-monooleoyl glycerol/[14C]-oleoyl CoA as substrate by microscintillation counting...


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518070
PNG
(CHEMBL4466376)
Show SMILES CCOC(=O)CCc1ccc(CN2CC(C2)C(=O)N2CCc3nc(SC4CCCCC4)n(-c4ccccc4)c(=O)c3C2)cc1
Show InChI InChI=1S/C35H42N4O4S/c1-2-43-32(40)18-17-25-13-15-26(16-14-25)21-37-22-27(23-37)33(41)38-20-19-31-30(24-38)34(42)39(28-9-5-3-6-10-28)35(36-31)44-29-11-7-4-8-12-29/h3,5-6,9-10,13-16,27,29H,2,4,7-8,11-12,17-24H2,1H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50433269
PNG
(CHEMBL2376303)
Show SMILES CC[C@]1(C)NC(=O)c2cc(ccc2NC1=O)S(=O)(=O)Nc1ccc(F)cc1F |r|
Show InChI InChI=1S/C18H17F2N3O4S/c1-3-18(2)17(25)21-14-7-5-11(9-12(14)16(24)22-18)28(26,27)23-15-6-4-10(19)8-13(15)20/h4-9,23H,3H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518062
PNG
(CHEMBL4441959)
Show SMILES Cc1ccc(cc1)C1=C(C(=O)Nc2ccc(cc2)-c2nnn[nH]2)C(=O)N[C@@](C1)(c1ccc(OCCCC(F)(F)F)cc1F)C(F)(F)F |r,c:8|
Show InChI InChI=1S/C31H25F7N6O3/c1-17-3-5-18(6-4-17)22-16-29(31(36,37)38,23-12-11-21(15-24(23)32)47-14-2-13-30(33,34)35)40-28(46)25(22)27(45)39-20-9-7-19(8-10-20)26-41-43-44-42-26/h3-12,15H,2,13-14,16H2,1H3,(H,39,45)(H,40,46)(H,41,42,43,44)/t29-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518060
PNG
(CHEMBL4455357)
Show SMILES Cn1nc(cc1-c1cnc(nc1)N1CCc2cc(cc(N3CCCC3=O)c12)S(=O)(=O)Nc1c(F)cc(Cl)cc1F)C(F)(F)F
Show InChI InChI=1S/C27H21ClF5N7O3S/c1-38-20(11-22(36-38)27(31,32)33)15-12-34-26(35-13-15)40-6-4-14-7-17(10-21(25(14)40)39-5-2-3-23(39)41)44(42,43)37-24-18(29)8-16(28)9-19(24)30/h7-13,37H,2-6H2,1H3
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n/an/a 7.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518059
PNG
(CHEMBL4452833)
Show SMILES CC(C)(C)c1cc(nc(n1)N1CCn2c(C1)nnc2-c1ccc(OC(F)(F)F)cc1)C(C)(C)C
Show InChI InChI=1S/C24H29F3N6O/c1-22(2,3)17-13-18(23(4,5)6)29-21(28-17)32-11-12-33-19(14-32)30-31-20(33)15-7-9-16(10-8-15)34-24(25,26)27/h7-10,13H,11-12,14H2,1-6H3
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518067
PNG
(CHEMBL4560833)
Show SMILES FC(F)(F)c1ccc2[nH]c(nc2c1)N1CCc2nc(SCc3cccnc3)n(-c3ccccc3)c(=O)c2C1
Show InChI InChI=1S/C27H21F3N6OS/c28-27(29,30)18-8-9-22-23(13-18)33-25(32-22)35-12-10-21-20(15-35)24(37)36(19-6-2-1-3-7-19)26(34-21)38-16-17-5-4-11-31-14-17/h1-9,11,13-14H,10,12,15-16H2,(H,32,33)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50518068
PNG
(CHEMBL4535947)
Show SMILES CC(C)(C)C1CCN(Cc2ccc(cc2)[C@H](NS(C)(=O)=O)C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C19H29F3N2O2S/c1-18(2,3)16-9-11-24(12-10-16)13-14-5-7-15(8-6-14)17(19(20,21)22)23-27(4,25)26/h5-8,16-17,23H,9-13H2,1-4H3/t17-/m0/s1
PDB

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UniChem
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n/an/a 58n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2 expressed in sf9 cells using 2-monooleoyl glycerol/[14C]-oleoyl CoA as substrate by microscintillation counting...


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM152807
PNG
(BDBM152808 | US8993568, 2)
Show SMILES C[C@@H](NS(C)(=O)=O)c1ccc(CN2CCO[C@H](C2)c2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C20H25FN2O3S/c1-15(22-27(2,24)25)17-5-3-16(4-6-17)13-23-11-12-26-20(14-23)18-7-9-19(21)10-8-18/h3-10,15,20,22H,11-14H2,1-2H3/t15-,20-/m1/s1
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Article
PubMed
n/an/a 274n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MGAT2 expressed in sf9 cells using 2-monooleoyl glycerol/[14C]-oleoyl CoA as substrate by microscintillation counting...


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM50518059
PNG
(CHEMBL4452833)
Show SMILES CC(C)(C)c1cc(nc(n1)N1CCn2c(C1)nnc2-c1ccc(OC(F)(F)F)cc1)C(C)(C)C
Show InChI InChI=1S/C24H29F3N6O/c1-22(2,3)17-13-18(23(4,5)6)29-21(28-17)32-11-12-33-19(14-32)30-31-20(33)15-7-9-16(10-8-15)34-24(25,26)27/h7-10,13H,11-12,14H2,1-6H3
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KEGG

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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DGAT2


J Med Chem 61: 9879-9888 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00864
BindingDB Entry DOI: 10.7270/Q29G5R6X
More data for this
Ligand-Target Pair