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Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'tkalcevic' and Initial = 'gt'   
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
Smoothened homolog


(Mus musculus)
BDBM50385637
PNG
(CHEMBL2043430)
Show SMILES O=C(Nc1cccc(c1)-c1nc2ccccc2[nH]1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C22H17N3O3/c26-22(15-8-9-19-20(13-15)28-11-10-27-19)23-16-5-3-4-14(12-16)21-24-17-6-1-2-7-18(17)25-21/h1-9,12-13H,10-11H2,(H,23,26)(H,24,25)
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385635
PNG
(CHEMBL2043437)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)
BDBM50385642
PNG
(CHEMBL2043435)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F3N5O/c1-29-11-10-15(12-18(29)19-27-16-4-2-3-5-17(16)28-19)26-20(30)25-14-8-6-13(7-9-14)21(22,23)24/h2-9,15,18H,10-12H2,1H3,(H,27,28)(H2,25,26,30)/t15-,18-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117662
PNG
(CHEMBL3613706)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)-c2ccccc2)c1
Show InChI InChI=1S/C25H23N5O4S/c1-34-22-9-5-6-18(12-22)13-25(31)29-16-19-10-11-23(14-20(19)17-29)35(32,33)28-24-15-26-30(27-24)21-7-3-2-4-8-21/h2-12,14-15H,13,16-17H2,1H3,(H,27,28)
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117663
PNG
(CHEMBL3613707)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)-c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H22FN5O4S/c1-35-22-4-2-3-17(11-22)12-25(32)30-15-18-5-10-23(13-19(18)16-30)36(33,34)29-24-14-27-31(28-24)21-8-6-20(26)7-9-21/h2-11,13-14H,12,15-16H2,1H3,(H,28,29)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117662
PNG
(CHEMBL3613706)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)-c2ccccc2)c1
Show InChI InChI=1S/C25H23N5O4S/c1-34-22-9-5-6-18(12-22)13-25(31)29-16-19-10-11-23(14-20(19)17-29)35(32,33)28-24-15-26-30(27-24)21-7-3-2-4-8-21/h2-12,14-15H,13,16-17H2,1H3,(H,27,28)
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n/an/a 6.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117663
PNG
(CHEMBL3613707)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)-c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H22FN5O4S/c1-35-22-4-2-3-17(11-22)12-25(32)30-15-18-5-10-23(13-19(18)16-30)36(33,34)29-24-14-27-31(28-24)21-8-6-20(26)7-9-21/h2-11,13-14H,12,15-16H2,1H3,(H,28,29)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385643
PNG
(CHEMBL2043436)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C20H22ClN5O/c1-26-11-10-15(23-20(27)22-14-8-6-13(21)7-9-14)12-18(26)19-24-16-4-2-3-5-17(16)25-19/h2-9,15,18H,10-12H2,1H3,(H,24,25)(H2,22,23,27)/t15-,18-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385641
PNG
(CHEMBL2043434)
Show SMILES COc1ccc(NC(=O)N[C@@H]2CCN(C)[C@H](C2)c2nc3ccccc3[nH]2)cc1 |r|
Show InChI InChI=1S/C21H25N5O2/c1-26-12-11-15(23-21(27)22-14-7-9-16(28-2)10-8-14)13-19(26)20-24-17-5-3-4-6-18(17)25-20/h3-10,15,19H,11-13H2,1-2H3,(H,24,25)(H2,22,23,27)/t15-,19-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385638
PNG
(CHEMBL2043432)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C22H24N4O3/c1-26-9-8-15(13-18(26)21-24-16-4-2-3-5-17(16)25-21)23-22(27)14-6-7-19-20(12-14)29-11-10-28-19/h2-7,12,15,18H,8-11,13H2,1H3,(H,23,27)(H,24,25)/t15-,18-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385640
PNG
(CHEMBL2043433)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C22H25N5O3/c1-27-9-8-15(12-18(27)21-25-16-4-2-3-5-17(16)26-21)24-22(28)23-14-6-7-19-20(13-14)30-11-10-29-19/h2-7,13,15,18H,8-12H2,1H3,(H,25,26)(H2,23,24,28)/t15-,18-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117668
PNG
(CHEMBL3613712)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CC(F)(F)C2)c1
Show InChI InChI=1S/C23H23F2N5O4S/c1-34-19-4-2-3-15(7-19)8-22(31)29-13-16-5-6-20(9-17(16)14-29)35(32,33)28-21-12-26-30(27-21)18-10-23(24,25)11-18/h2-7,9,12,18H,8,10-11,13-14H2,1H3,(H,27,28)
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n/an/a 63n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117668
PNG
(CHEMBL3613712)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CC(F)(F)C2)c1
Show InChI InChI=1S/C23H23F2N5O4S/c1-34-19-4-2-3-15(7-19)8-22(31)29-13-16-5-6-20(9-17(16)14-29)35(32,33)28-21-12-26-30(27-21)18-10-23(24,25)11-18/h2-7,9,12,18H,8,10-11,13-14H2,1H3,(H,27,28)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385644
PNG
(CHEMBL2043438)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1cccc(c1)C#N |r|
Show InChI InChI=1S/C21H22N6O/c1-27-10-9-16(24-21(28)23-15-6-4-5-14(11-15)13-22)12-19(27)20-25-17-7-2-3-8-18(17)26-20/h2-8,11,16,19H,9-10,12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
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n/an/a 72n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117667
PNG
(CHEMBL3613711)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCCOC2)c1
Show InChI InChI=1/C24H27N5O5S/c1-33-21-6-2-4-17(10-21)11-24(30)28-14-18-7-8-22(12-19(18)15-28)35(31,32)27-23-13-25-29(26-23)20-5-3-9-34-16-20/h2,4,6-8,10,12-13,20H,3,5,9,11,14-16H2,1H3,(H,26,27)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117667
PNG
(CHEMBL3613711)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCCOC2)c1
Show InChI InChI=1/C24H27N5O5S/c1-33-21-6-2-4-17(10-21)11-24(30)28-14-18-7-8-22(12-19(18)15-28)35(31,32)27-23-13-25-29(26-23)20-5-3-9-34-16-20/h2,4,6-8,10,12-13,20H,3,5,9,11,14-16H2,1H3,(H,26,27)
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n/an/a 79n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385639
PNG
(CHEMBL2043431)
Show SMILES O=C(N[C@@H]1CCC[C@@H](C1)c1nc2ccccc2[nH]1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C22H23N3O3/c26-22(15-8-9-19-20(13-15)28-11-10-27-19)23-16-5-3-4-14(12-16)21-24-17-6-1-2-7-18(17)25-21/h1-2,6-9,13-14,16H,3-5,10-12H2,(H,23,26)(H,24,25)/t14-,16+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117665
PNG
(CHEMBL3613709)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCC2)c1
Show InChI InChI=1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
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n/an/a 92n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117665
PNG
(CHEMBL3613709)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCC2)c1
Show InChI InChI=1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
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n/an/a 100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385636
PNG
(CHEMBL2043429)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C20H23N5O/c1-25-12-11-15(22-20(26)21-14-7-3-2-4-8-14)13-18(25)19-23-16-9-5-6-10-17(16)24-19/h2-10,15,18H,11-13H2,1H3,(H,23,24)(H2,21,22,26)/t15-,18-/m1/s1
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n/an/a 103n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50385645
PNG
(CHEMBL2043439)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1cccnc1 |r|
Show InChI InChI=1S/C19H22N6O/c1-25-10-8-13(21-19(26)22-14-5-4-9-20-12-14)11-17(25)18-23-15-6-2-3-7-16(15)24-18/h2-7,9,12-13,17H,8,10-11H2,1H3,(H,23,24)(H2,21,22,26)/t13-,17-/m1/s1
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n/an/a 191n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117665
PNG
(CHEMBL3613709)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCC2)c1
Show InChI InChI=1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
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n/an/a 204n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of D...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117665
PNG
(CHEMBL3613709)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCC2)c1
Show InChI InChI=1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
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n/an/a 205n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of D...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117666
PNG
(CHEMBL3613710)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2COC2)c1
Show InChI InChI=1S/C22H23N5O5S/c1-31-19-4-2-3-15(7-19)8-22(28)26-11-16-5-6-20(9-17(16)12-26)33(29,30)25-21-10-23-27(24-21)18-13-32-14-18/h2-7,9-10,18H,8,11-14H2,1H3,(H,24,25)
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n/an/a 365n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117668
PNG
(CHEMBL3613712)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CC(F)(F)C2)c1
Show InChI InChI=1S/C23H23F2N5O4S/c1-34-19-4-2-3-15(7-19)8-22(31)29-13-16-5-6-20(9-17(16)14-29)35(32,33)28-21-12-26-30(27-21)18-10-23(24,25)11-18/h2-7,9,12,18H,8,10-11,13-14H2,1H3,(H,27,28)
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n/an/a 389n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of D...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117668
PNG
(CHEMBL3613712)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CC(F)(F)C2)c1
Show InChI InChI=1S/C23H23F2N5O4S/c1-34-19-4-2-3-15(7-19)8-22(31)29-13-16-5-6-20(9-17(16)14-29)35(32,33)28-21-12-26-30(27-21)18-10-23(24,25)11-18/h2-7,9,12,18H,8,10-11,13-14H2,1H3,(H,27,28)
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n/an/a 394n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of D...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117666
PNG
(CHEMBL3613710)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2COC2)c1
Show InChI InChI=1S/C22H23N5O5S/c1-31-19-4-2-3-15(7-19)8-22(28)26-11-16-5-6-20(9-17(16)12-26)33(29,30)25-21-10-23-27(24-21)18-13-32-14-18/h2-7,9-10,18H,8,11-14H2,1H3,(H,24,25)
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n/an/a 398n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117664
PNG
(CHEMBL3613708)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C(C)C)c1
Show InChI InChI=1S/C22H25N5O4S/c1-15(2)27-23-12-21(24-27)25-32(29,30)20-8-7-17-13-26(14-18(17)11-20)22(28)10-16-5-4-6-19(9-16)31-3/h4-9,11-12,15H,10,13-14H2,1-3H3,(H,24,25)
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n/an/a 597n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117659
PNG
(CHEMBL3613703)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)NCCc2cccc(F)c2)c1
Show InChI InChI=1S/C25H25FN2O4S/c1-32-23-7-3-5-19(13-23)14-25(29)28-16-20-8-9-24(15-21(20)17-28)33(30,31)27-11-10-18-4-2-6-22(26)12-18/h2-9,12-13,15,27H,10-11,14,16-17H2,1H3
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n/an/a 631n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117664
PNG
(CHEMBL3613708)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C(C)C)c1
Show InChI InChI=1S/C22H25N5O4S/c1-15(2)27-23-12-21(24-27)25-32(29,30)20-8-7-17-13-26(14-18(17)11-20)22(28)10-16-5-4-6-19(9-16)31-3/h4-9,11-12,15H,10,13-14H2,1-3H3,(H,24,25)
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n/an/a 631n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117659
PNG
(CHEMBL3613703)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)NCCc2cccc(F)c2)c1
Show InChI InChI=1S/C25H25FN2O4S/c1-32-23-7-3-5-19(13-23)14-25(29)28-16-20-8-9-24(15-21(20)17-28)33(30,31)27-11-10-18-4-2-6-22(26)12-18/h2-9,12-13,15,27H,10-11,14,16-17H2,1H3
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n/an/a 682n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117667
PNG
(CHEMBL3613711)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCCOC2)c1
Show InChI InChI=1/C24H27N5O5S/c1-33-21-6-2-4-17(10-21)11-24(30)28-14-18-7-8-22(12-19(18)15-28)35(31,32)27-23-13-25-29(26-23)20-5-3-9-34-16-20/h2,4,6-8,10,12-13,20H,3,5,9,11,14-16H2,1H3,(H,26,27)
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n/an/a 760n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of D...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117667
PNG
(CHEMBL3613711)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCCOC2)c1
Show InChI InChI=1/C24H27N5O5S/c1-33-21-6-2-4-17(10-21)11-24(30)28-14-18-7-8-22(12-19(18)15-28)35(31,32)27-23-13-25-29(26-23)20-5-3-9-34-16-20/h2,4,6-8,10,12-13,20H,3,5,9,11,14-16H2,1H3,(H,26,27)
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n/an/a 794n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MGAT3 expressed in HEK293 cells assessed as effect on incorporation of [1,3-14C] glycerol into TAG by TLC method in presence of D...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117660
PNG
(CHEMBL3613704)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)N(C)CCc2cccc(F)c2)c1
Show InChI InChI=1S/C26H27FN2O4S/c1-28(12-11-19-5-3-7-23(27)13-19)34(31,32)25-10-9-21-17-29(18-22(21)16-25)26(30)15-20-6-4-8-24(14-20)33-2/h3-10,13-14,16H,11-12,15,17-18H2,1-2H3
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n/an/a 2.51E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117660
PNG
(CHEMBL3613704)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)N(C)CCc2cccc(F)c2)c1
Show InChI InChI=1S/C26H27FN2O4S/c1-28(12-11-19-5-3-7-23(27)13-19)34(31,32)25-10-9-21-17-29(18-22(21)16-25)26(30)15-20-6-4-8-24(14-20)33-2/h3-10,13-14,16H,11-12,15,17-18H2,1-2H3
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n/an/a 2.74E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117661
PNG
(CHEMBL3613705)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(C)n2)c1
Show InChI InChI=1S/C20H21N5O4S/c1-24-21-11-19(22-24)23-30(27,28)18-7-6-15-12-25(13-16(15)10-18)20(26)9-14-4-3-5-17(8-14)29-2/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,23)
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n/an/a 3.84E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117661
PNG
(CHEMBL3613705)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(C)n2)c1
Show InChI InChI=1S/C20H21N5O4S/c1-24-21-11-19(22-24)23-30(27,28)18-7-6-15-12-25(13-16(15)10-18)20(26)9-14-4-3-5-17(8-14)29-2/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,23)
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n/an/a 3.98E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50117665
PNG
(CHEMBL3613709)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCC2)c1
Show InChI InChI=1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PPARgamma (unknown origin)


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117665
PNG
(CHEMBL3613709)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCC2)c1
Show InChI InChI=1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
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n/an/a 1.48E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT1 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 2-oleoylgly...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117665
PNG
(CHEMBL3613709)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCC2)c1
Show InChI InChI=1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
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n/an/a 1.49E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT1 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 2-oleoylgly...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117665
PNG
(CHEMBL3613709)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCC2)c1
Show InChI InChI=1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
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n/an/a 1.98E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 1-decanoyl-...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117665
PNG
(CHEMBL3613709)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)C2CCC2)c1
Show InChI InChI=1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 1-decanoyl-...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50385635
PNG
(CHEMBL2043437)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50385635
PNG
(CHEMBL2043437)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50385635
PNG
(CHEMBL2043437)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50385635
PNG
(CHEMBL2043437)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50385635
PNG
(CHEMBL2043437)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50385635
PNG
(CHEMBL2043437)
Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8


ACS Med Chem Lett 3: 106-111 (2012)


Article DOI: 10.1021/ml2002423
BindingDB Entry DOI: 10.7270/Q2W096Z4
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117659
PNG
(CHEMBL3613703)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)NCCc2cccc(F)c2)c1
Show InChI InChI=1S/C25H25FN2O4S/c1-32-23-7-3-5-19(13-23)14-25(29)28-16-20-8-9-24(15-21(20)17-28)33(30,31)27-11-10-18-4-2-6-22(26)12-18/h2-9,12-13,15,27H,10-11,14,16-17H2,1H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 1-decanoyl-...


J Med Chem 58: 7164-72 (2015)


BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
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