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Compile Data Set for Download or QSAR

Found 129 hits with Last Name = 'vajdos' and Initial = 'ff'   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.0269n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK (TXK)


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.131n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.545n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TEC


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.679n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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6.31n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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32.4n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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62.3n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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n/an/a 0.346n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.960n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 1n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 2.60n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 2.70n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 3.10n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 9.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 15n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50127711
PNG
(CHEMBL3629719)
Show SMILES C[C@@H]1N(CCC11CCN(CC1)C(=O)c1cc(C)c2[nH]ncc2c1)C(=O)OCC(C)(C)C |r|
Show InChI InChI=1/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/s2
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n/an/a 16n/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintil...


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50034496
PNG
(CHEMBL3359261)
Show SMILES CC(C)(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4[nH]ncc4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-22(2,3)28-20-17(14-25-28)11-23(12-19(20)29)6-8-27(9-7-23)21(30)15-4-5-18-16(10-15)13-24-26-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,26)
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50034494
PNG
(CHEMBL3359264)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3cnc4cc[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C22H25N5O2/c1-14(2)27-20-16(13-25-27)10-22(11-19(20)28)4-7-26(8-5-22)21(29)15-9-18-17(24-12-15)3-6-23-18/h3,6,9,12-14,23H,4-5,7-8,10-11H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 24n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant ACC1 assessed as incorporation of [14C]bicarbonate into [14C]malonyl-CoA by radiometric assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50127710
PNG
(CHEMBL3629720)
Show SMILES C[C@H]1N(CCC11CCN(CC1)C(=O)c1cc(C)c2[nH]ncc2c1)C(=O)OCC(C)(C)C |r|
Show InChI InChI=1/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/s2
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n/an/a 26n/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintil...


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 27n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 assessed as incorporation of [14C]bicarbonate into [14C]malonyl-CoA by radiometric assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50034495
PNG
(CHEMBL3359262)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4[nH]ncc4c3)CC(=O)c12
Show InChI InChI=1S/C22H25N5O2/c1-14(2)27-20-17(13-24-27)10-22(11-19(20)28)5-7-26(8-6-22)21(29)15-3-4-18-16(9-15)12-23-25-18/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,23,25)
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n/an/a 30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 33n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 assessed as incorporation of [14C]bicarbonate into [14C]malonyl-CoA by radiometric assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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n/an/a 33.1n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 38n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50034496
PNG
(CHEMBL3359261)
Show SMILES CC(C)(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4[nH]ncc4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-22(2,3)28-20-17(14-25-28)11-23(12-19(20)29)6-8-27(9-7-23)21(30)15-4-5-18-16(10-15)13-24-26-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,26)
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n/an/a 40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 41n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50034494
PNG
(CHEMBL3359264)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3cnc4cc[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C22H25N5O2/c1-14(2)27-20-16(13-25-27)10-22(11-19(20)28)4-7-26(8-5-22)21(29)15-9-18-17(24-12-15)3-6-23-18/h3,6,9,12-14,23H,4-5,7-8,10-11H2,1-2H3
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n/an/a 41n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 43n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 45n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 45n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50034495
PNG
(CHEMBL3359262)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4[nH]ncc4c3)CC(=O)c12
Show InChI InChI=1S/C22H25N5O2/c1-14(2)27-20-17(13-24-27)10-22(11-19(20)28)5-7-26(8-6-22)21(29)15-3-4-18-16(9-15)12-23-25-18/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,23,25)
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n/an/a 62n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50034499
PNG
(CHEMBL3359259)
Show SMILES CC1C(=O)c2nn(cc2OC11CCN(CC1)C(=O)c1ccc2[nH]ncc2c1)C(C)(C)C
Show InChI InChI=1/C23H27N5O3/c1-14-20(29)19-18(13-28(26-19)22(2,3)4)31-23(14)7-9-27(10-8-23)21(30)15-5-6-17-16(11-15)12-24-25-17/h5-6,11-14H,7-10H2,1-4H3,(H,24,25)
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n/an/a 63n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50127718
PNG
(CHEMBL3629713)
Show SMILES C[C@@H](OC(=O)N1CCC2(C1)CCN(CC2)C(=O)c1cc(C)c2[nH]ncc2c1)c1ccccc1 |r|
Show InChI InChI=1/C26H30N4O3/c1-18-14-21(15-22-16-27-28-23(18)22)24(31)29-11-8-26(9-12-29)10-13-30(17-26)25(32)33-19(2)20-6-4-3-5-7-20/h3-7,14-16,19H,8-13,17H2,1-2H3,(H,27,28)/t19-/s2
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n/an/a 65n/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintil...


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 72n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50034499
PNG
(CHEMBL3359259)
Show SMILES CC1C(=O)c2nn(cc2OC11CCN(CC1)C(=O)c1ccc2[nH]ncc2c1)C(C)(C)C
Show InChI InChI=1/C23H27N5O3/c1-14-20(29)19-18(13-28(26-19)22(2,3)4)31-23(14)7-9-27(10-8-23)21(30)15-5-6-17-16(11-15)12-24-25-17/h5-6,11-14H,7-10H2,1-4H3,(H,24,25)
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n/an/a 78n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50034371
PNG
(CHEMBL3359265)
Show SMILES CC(C)n1ncc2CC3(CCN(CC3)C(=O)c3ccc4nc(C)[nH]c4c3)CC(=O)c12
Show InChI InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)
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n/an/a 98n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50127711
PNG
(CHEMBL3629719)
Show SMILES C[C@@H]1N(CCC11CCN(CC1)C(=O)c1cc(C)c2[nH]ncc2c1)C(=O)OCC(C)(C)C |r|
Show InChI InChI=1/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/s2
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n/an/a 110n/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(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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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50127712
PNG
(CHEMBL3629718)
Show SMILES C[C@@H]1CC2(CN1C(=O)OCC(C)(C)C)CCN(C(C)C2)C(=O)c1cc(C)c2[nH]ncc2c1 |r|
Show InChI InChI=1/C25H36N4O3/c1-16-9-19(10-20-13-26-27-21(16)20)22(30)28-8-7-25(11-17(28)2)12-18(3)29(14-25)23(31)32-15-24(4,5)6/h9-10,13,17-18H,7-8,11-12,14-15H2,1-6H3,(H,26,27)/t17?,18-,25?/s2
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Pfizer

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintil...


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50034497
PNG
(CHEMBL3359263)
Show SMILES CCn1ncc2CC3(CCN(CC3)C(=O)c3ccc4[nH]ncc4c3)CC(=O)c12
Show InChI InChI=1S/C21H23N5O2/c1-2-26-19-16(13-23-26)10-21(11-18(19)27)5-7-25(8-6-21)20(28)14-3-4-17-15(9-14)12-22-24-17/h3-4,9,12-13H,2,5-8,10-11H2,1H3,(H,22,24)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC2 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK (TXK)


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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n/an/a 194n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50127710
PNG
(CHEMBL3629720)
Show SMILES C[C@H]1N(CCC11CCN(CC1)C(=O)c1cc(C)c2[nH]ncc2c1)C(=O)OCC(C)(C)C |r|
Show InChI InChI=1/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/s2
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Pfizer

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50127720
PNG
(CHEMBL3629711)
Show SMILES Cc1cc(cc2cn[nH]c12)C(=O)N1CCC2(CCN(C2)C(=O)OCC(C)(C)C)CC1
Show InChI InChI=1S/C23H32N4O3/c1-16-11-17(12-18-13-24-25-19(16)18)20(28)26-8-5-23(6-9-26)7-10-27(14-23)21(29)30-15-22(2,3)4/h11-13H,5-10,14-15H2,1-4H3,(H,24,25)
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Pfizer

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintil...


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50127716
PNG
(CHEMBL3629715)
Show SMILES CC1N(CC11CCN(CC1)C(=O)c1cc(C)c2[nH]ncc2c1)C(=O)OC(C)(C)C
Show InChI InChI=1/C22H30N4O3/c1-14-10-16(11-17-12-23-24-18(14)17)19(27)25-8-6-22(7-9-25)13-26(15(22)2)20(28)29-21(3,4)5/h10-12,15H,6-9,13H2,1-5H3,(H,23,24)
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Pfizer

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintil...


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50127718
PNG
(CHEMBL3629713)
Show SMILES C[C@@H](OC(=O)N1CCC2(C1)CCN(CC2)C(=O)c1cc(C)c2[nH]ncc2c1)c1ccccc1 |r|
Show InChI InChI=1/C26H30N4O3/c1-18-14-21(15-22-16-27-28-23(18)22)24(31)29-11-8-26(9-12-29)10-13-30(17-26)25(32)33-19(2)20-6-4-3-5-7-20/h3-7,14-16,19H,8-13,17H2,1-2H3,(H,27,28)/t19-/s2
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Pfizer

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 260n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50127722
PNG
(CHEMBL3629709)
Show SMILES C[C@@H](OC(=O)N1CC2(C1)CCN(CC2)C(=O)c1cc(C)c2[nH]ncc2c1)c1ccccc1 |r|
Show InChI InChI=1/C25H28N4O3/c1-17-12-20(13-21-14-26-27-22(17)21)23(30)28-10-8-25(9-11-28)15-29(16-25)24(31)32-18(2)19-6-4-3-5-7-19/h3-7,12-14,18H,8-11,15-16H2,1-2H3,(H,26,27)/t18-/s2
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Pfizer

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintil...


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Rattus norvegicus (Rat))
BDBM50127723
PNG
(CHEMBL3629708)
Show SMILES Cc1cc(cc2cn[nH]c12)C(=O)N1CCC2(CN(C2)C(=O)OCC(C)(C)C)CC1
Show InChI InChI=1S/C22H30N4O3/c1-15-9-16(10-17-11-23-24-18(15)17)19(27)25-7-5-22(6-8-25)12-26(13-22)20(28)29-14-21(2,3)4/h9-11H,5-8,12-14H2,1-4H3,(H,23,24)
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Pfizer

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintil...


Bioorg Med Chem Lett 25: 5352-6 (2015)


BindingDB Entry DOI: 10.7270/Q2W37Z4R
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1)


(Homo sapiens (Human))
BDBM50034497
PNG
(CHEMBL3359263)
Show SMILES CCn1ncc2CC3(CCN(CC3)C(=O)c3ccc4[nH]ncc4c3)CC(=O)c12
Show InChI InChI=1S/C21H23N5O2/c1-2-26-19-16(13-23-26)10-21(11-18(19)27)5-7-25(8-6-21)20(28)14-3-4-17-15(9-14)12-22-24-17/h3-4,9,12-13H,2,5-8,10-11H2,1H3,(H,22,24)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACC1 after 1 hr by transcreener assay


J Med Chem 57: 10512-26 (2014)


Article DOI: 10.1021/jm5016022
BindingDB Entry DOI: 10.7270/Q2SN0BJM
More data for this
Ligand-Target Pair
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