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Compile Data Set for Download or QSAR

Found 643 hits with Last Name = 'huard' and Initial = 'k'   
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
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(c1C#N)C(F)(F)F |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319605
PNG
(US10174007, Example 50 | [(1R,5S,6R)-3-{5-cyano-4-...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(F)c(c1C#N)C(C)(F)F
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439646
PNG
(CHEMBL2419600 | US8993586, 110)
Show SMILES CCCNc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C27H34N6O2/c1-5-12-28-22-9-8-18-6-7-19(15-21(18)29-22)25(35)32-13-10-27(11-14-32)16-20-17-33(26(2,3)4)31-23(20)24(34)30-27/h6-9,15,17H,5,10-14,16H2,1-4H3,(H,28,29)(H,30,34)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439646
PNG
(CHEMBL2419600 | US8993586, 110)
Show SMILES CCCNc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C27H34N6O2/c1-5-12-28-22-9-8-18-6-7-19(15-21(18)29-22)25(35)32-13-10-27(11-14-32)16-20-17-33(26(2,3)4)31-23(20)24(34)30-27/h6-9,15,17H,5,10-14,16H2,1-4H3,(H,28,29)(H,30,34)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439642
PNG
(CHEMBL2419589 | US8993586, 105)
Show SMILES CN(C)c1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C26H32N6O2/c1-25(2,3)32-16-19-15-26(28-23(33)22(19)29-32)10-12-31(13-11-26)24(34)18-7-6-17-8-9-21(30(4)5)27-20(17)14-18/h6-9,14,16H,10-13,15H2,1-5H3,(H,28,33)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | [(1R,5S,6R)-3-{5-methyl-2...)
Show SMILES C[C@H]1CCN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319605
PNG
(US10174007, Example 50 | [(1R,5S,6R)-3-{5-cyano-4-...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(F)c(c1C#N)C(C)(F)F
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439644
PNG
(CHEMBL2419593 | US8993586, 86)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3ccc4c(Cl)c[nH]c4c3)NC(=O)c2n1
Show InChI InChI=1S/C23H26ClN5O2/c1-22(2,3)29-13-15-11-23(26-20(30)19(15)27-29)6-8-28(9-7-23)21(31)14-4-5-16-17(24)12-25-18(16)10-14/h4-5,10,12-13,25H,6-9,11H2,1-3H3,(H,26,30)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(c1C#N)C(F)(F)F |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM276763
PNG
(US10071992, Example 8)
Show SMILES CCOc1cc(F)cnc1Oc1cncc(c1)-c1ncc(cn1)C(=O)N[C@H]1CCOC1 |r|
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Pfizer Inc.

US Patent




US Patent US10071992 (2018)


BindingDB Entry DOI: 10.7270/Q2RJ4MHN
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319601
PNG
(US10174007, Example 40 | [(1R,5S,6R)-3-{5-chloro-6...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(Cl)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439634
PNG
(CHEMBL2419596 | US8993586, 71)
Show SMILES COc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-22(31)21(18)28-30)9-11-29(12-10-25)23(32)17-6-5-16-7-8-20(33-4)26-19(16)13-17/h5-8,13,15H,9-12,14H2,1-4H3,(H,27,31)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439643
PNG
(CHEMBL2419598 | US8993586, 76)
Show SMILES CNc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H30N6O2/c1-24(2,3)31-15-18-14-25(28-22(32)21(18)29-31)9-11-30(12-10-25)23(33)17-6-5-16-7-8-20(26-4)27-19(16)13-17/h5-8,13,15H,9-12,14H2,1-4H3,(H,26,27)(H,28,32)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439641
PNG
(CHEMBL2419597 | US8993586, 55)
Show SMILES COc1nccc2ccc(cc12)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-21(31)20(18)28-30)8-11-29(12-9-25)23(32)17-6-5-16-7-10-26-22(33-4)19(16)13-17/h5-7,10,13,15H,8-9,11-12,14H2,1-4H3,(H,27,31)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319605
PNG
(US10174007, Example 50 | [(1R,5S,6R)-3-{5-cyano-4-...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(F)c(c1C#N)C(C)(F)F
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439645
PNG
(CHEMBL2419607)
Show SMILES CCC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3cc(C)c4[nH]nc(C)c4c3)NC(=O)c2n1
Show InChI InChI=1S/C25H32N6O2/c1-6-24(4,5)31-14-18-13-25(26-22(32)21(18)29-31)7-9-30(10-8-25)23(33)17-11-15(2)20-19(12-17)16(3)27-28-20/h11-12,14H,6-10,13H2,1-5H3,(H,26,32)(H,27,28)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439635
PNG
(CHEMBL2419594 | US8993586, 88)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3cnc4c(Cl)c[nH]c4c3)NC(=O)c2n1
Show InChI InChI=1S/C22H25ClN6O2/c1-21(2,3)29-12-14-9-22(26-19(30)17(14)27-29)4-6-28(7-5-22)20(31)13-8-16-18(25-10-13)15(23)11-24-16/h8,10-12,24H,4-7,9H2,1-3H3,(H,26,30)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439642
PNG
(CHEMBL2419589 | US8993586, 105)
Show SMILES CN(C)c1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C26H32N6O2/c1-25(2,3)32-16-19-15-26(28-23(33)22(19)29-32)10-12-31(13-11-26)24(34)18-7-6-17-8-9-21(30(4)5)27-20(17)14-18/h6-9,14,16H,10-13,15H2,1-5H3,(H,28,33)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439633
PNG
(CHEMBL2419604)
Show SMILES Cc1n[nH]c2c(C)cc(cc12)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C24H30N6O2/c1-14-10-16(11-18-15(2)26-27-19(14)18)22(32)29-8-6-24(7-9-29)12-17-13-30(23(3,4)5)28-20(17)21(31)25-24/h10-11,13H,6-9,12H2,1-5H3,(H,25,31)(H,26,27)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439638
PNG
(CHEMBL2419599 | US8993586, 82)
Show SMILES CNc1nccc2ccc(cc12)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H30N6O2/c1-24(2,3)31-15-18-14-25(28-22(32)20(18)29-31)8-11-30(12-9-25)23(33)17-6-5-16-7-10-27-21(26-4)19(16)13-17/h5-7,10,13,15H,8-9,11-12,14H2,1-4H3,(H,26,27)(H,28,32)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439643
PNG
(CHEMBL2419598 | US8993586, 76)
Show SMILES CNc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H30N6O2/c1-24(2,3)31-15-18-14-25(28-22(32)21(18)29-31)9-11-30(12-10-25)23(33)17-6-5-16-7-8-20(26-4)27-19(16)13-17/h5-8,13,15H,9-12,14H2,1-4H3,(H,26,27)(H,28,32)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
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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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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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
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439639
PNG
(CHEMBL2419591 | US8993586, 64)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3ccc4[nH]nc(Cl)c4c3)NC(=O)c2n1
Show InChI InChI=1S/C22H25ClN6O2/c1-21(2,3)29-12-14-11-22(24-19(30)17(14)27-29)6-8-28(9-7-22)20(31)13-4-5-16-15(10-13)18(23)26-25-16/h4-5,10,12H,6-9,11H2,1-3H3,(H,24,30)(H,25,26)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(c1C#N)C(F)(F)F |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439636
PNG
(CHEMBL2419592 | US8993586, 85)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3ccc4[nH]cc(Cl)c4c3)NC(=O)c2n1
Show InChI InChI=1S/C23H26ClN5O2/c1-22(2,3)29-13-15-11-23(26-20(30)19(15)27-29)6-8-28(9-7-23)21(31)14-4-5-18-16(10-14)17(24)12-25-18/h4-5,10,12-13,25H,6-9,11H2,1-3H3,(H,26,30)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439644
PNG
(CHEMBL2419593 | US8993586, 86)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3ccc4c(Cl)c[nH]c4c3)NC(=O)c2n1
Show InChI InChI=1S/C23H26ClN5O2/c1-22(2,3)29-13-15-11-23(26-20(30)19(15)27-29)6-8-28(9-7-23)21(31)14-4-5-16-17(24)12-25-18(16)10-14/h4-5,10,12-13,25H,6-9,11H2,1-3H3,(H,26,30)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM276759
PNG
(US10071992, Example 4)
Show SMILES CCOc1cccnc1Oc1cncc(c1)-c1ncc(cn1)C(=O)NC(C)(C)C#N
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Pfizer Inc.

US Patent




US Patent US10071992 (2018)


BindingDB Entry DOI: 10.7270/Q2RJ4MHN
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM276749
PNG
(US10188653, Example 19.21 | US9789110, 19.21 | WO2...)
Show SMILES CCOc1ccccc1O[C@@H]1CCCN(C1)c1ncc(cn1)C(=O)NC(C)(C)CO |r|
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Pfizer Inc.

US Patent




US Patent US10071992 (2018)


BindingDB Entry DOI: 10.7270/Q2RJ4MHN
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319603
PNG
(US10174007, Example 43 | [(1R,5S,6R)-3-{6-(difluor...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(C)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319585
PNG
(US10174007, Example 4)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | [(1R,5S,6R)-3-{5-methyl-2...)
Show SMILES C[C@H]1CCN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439626
PNG
(CHEMBL2419610)
Show SMILES CN1C(=O)c2nn(cc2CC11CCN(CC1)C(=O)c1cc(C)c2[nH]nc(C)c2c1)C(C)(C)C
Show InChI InChI=1S/C25H32N6O2/c1-15-11-17(12-19-16(2)26-27-20(15)19)22(32)30-9-7-25(8-10-30)13-18-14-31(24(3,4)5)28-21(18)23(33)29(25)6/h11-12,14H,7-10,13H2,1-6H3,(H,26,27)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439634
PNG
(CHEMBL2419596 | US8993586, 71)
Show SMILES COc1ccc2ccc(cc2n1)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-22(31)21(18)28-30)9-11-29(12-10-25)23(32)17-6-5-16-7-8-20(33-4)26-19(16)13-17/h5-8,13,15H,9-12,14H2,1-4H3,(H,27,31)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50439637
PNG
(CHEMBL2419601)
Show SMILES CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c3ccc4[nH]ncc4c3)CC(=O)c2n1
Show InChI InChI=1S/C22H25N5O3/c1-21(2,3)27-13-18-19(25-27)17(28)11-22(30-18)6-8-26(9-7-22)20(29)14-4-5-16-15(10-14)12-23-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | [(1R,5S,6R)-3-{5-methyl-2...)
Show SMILES C[C@H]1CCN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439635
PNG
(CHEMBL2419594 | US8993586, 88)
Show SMILES CC(C)(C)n1cc2CC3(CCN(CC3)C(=O)c3cnc4c(Cl)c[nH]c4c3)NC(=O)c2n1
Show InChI InChI=1S/C22H25ClN6O2/c1-21(2,3)29-12-14-9-22(26-19(30)17(14)27-29)4-6-28(7-5-22)20(31)13-8-16-18(25-10-13)15(23)11-24-16/h8,10-12,24H,4-7,9H2,1-3H3,(H,26,30)
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50439641
PNG
(CHEMBL2419597 | US8993586, 55)
Show SMILES COc1nccc2ccc(cc12)C(=O)N1CCC2(CC1)Cc1cn(nc1C(=O)N2)C(C)(C)C
Show InChI InChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-21(31)20(18)28-30)8-11-29(12-9-25)23(32)17-6-5-16-7-10-26-22(33-4)19(16)13-17/h5-7,10,13,15H,8-9,11-12,14H2,1-4H3,(H,27,31)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition me...


J Med Chem 56: 7110-9 (2013)


Article DOI: 10.1021/jm401033t
BindingDB Entry DOI: 10.7270/Q2JW8G9D
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319601
PNG
(US10174007, Example 40 | [(1R,5S,6R)-3-{5-chloro-6...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(Cl)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
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n/an/a 11.1n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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n/an/a 12.1n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
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