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Compile Data Set for Download or QSAR

Found 126 hits with Last Name = 'focken' and Initial = 'i'   
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
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50332563
PNG
(CHEMBL1630721 | trans-(S)-N-(4-(4-(6-isopropoxypyr...)
Show SMILES CC(C)Oc1ccc(O[C@H]2CC[C@H](CC[C@H](C)NC(C)=O)CC2)cn1 |r,wU:15.15,9.8,wD:12.12,(-5.64,-6.46,;-4.31,-5.7,;-4.3,-4.16,;-2.97,-6.47,;-1.64,-5.7,;-.3,-6.47,;1.03,-5.7,;1.03,-4.15,;2.36,-3.37,;3.7,-4.14,;5.02,-3.36,;6.35,-4.11,;6.36,-5.66,;7.7,-6.43,;9.03,-5.65,;10.37,-6.41,;10.35,-7.95,;11.7,-5.63,;13.03,-6.4,;14.36,-5.62,;13.04,-7.94,;5.03,-6.44,;3.7,-5.67,;-.31,-3.38,;-1.64,-4.15,)|
Show InChI InChI=1S/C20H32N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h11-15,17-18H,5-10H2,1-4H3,(H,22,23)/t15-,17-,18-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM97610
PNG
(CHEMBL1630715 | US8470841, 35)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(C)=O)cc2)cn1 |r|
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)/t15-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97610
PNG
(CHEMBL1630715 | US8470841, 35)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(C)=O)cc2)cn1 |r|
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)/t15-/m0/s1
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n/an/a 30n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97600
PNG
(US8470841, 12)
Show SMILES CC(CCc1ccc(Oc2ccc(OCC3CCC3)cn2)cc1)NC(C)=O
Show InChI InChI=1S/C22H28N2O3/c1-16(24-17(2)25)6-7-18-8-10-20(11-9-18)27-22-13-12-21(14-23-22)26-15-19-4-3-5-19/h8-14,16,19H,3-7,15H2,1-2H3,(H,24,25)
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n/an/a 50n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97601
PNG
(US8470841, 17)
Show SMILES CC(=O)NCCC[C@H]1OC[C@@H](CO1)Oc1ccc(OCc2ccccc2)cn1 |r,wU:7.6,wD:10.13,(9.36,-9.03,;9.76,-7.54,;11.25,-7.14,;8.67,-6.45,;7.18,-6.85,;6.1,-5.76,;4.61,-6.16,;3.52,-5.07,;2.03,-5.47,;.94,-4.38,;1.34,-2.9,;2.83,-2.5,;3.92,-3.59,;.25,-1.81,;-1.23,-2.21,;-1.63,-3.69,;-3.12,-4.09,;-4.21,-3,;-5.7,-3.4,;-6.79,-2.31,;-8.27,-2.71,;-9.36,-1.62,;-10.85,-2.02,;-11.25,-3.51,;-10.16,-4.6,;-8.67,-4.2,;-3.81,-1.51,;-2.32,-1.12,)|
Show InChI InChI=1S/C21H26N2O5/c1-16(24)22-11-5-8-21-26-14-19(15-27-21)28-20-10-9-18(12-23-20)25-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,21H,5,8,11,13-15H2,1H3,(H,22,24)/t19-,21-
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Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97609
PNG
(US8470841, 33)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CCC(C)NC(C)=O)cc2)cn1
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)
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n/an/a 60n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50332564
PNG
(CHEMBL1630703 | trans-(S)-N-(1-(4-(6-isopropoxypyr...)
Show SMILES CC(C)Oc1ccc(O[C@H]2CC[C@@H](CC2)OC[C@H](C)NC(C)=O)cn1 |r,wU:17.18,9.8,wD:12.15,(37.18,-12.08,;38.51,-11.31,;38.51,-9.77,;39.84,-12.08,;41.18,-11.31,;42.51,-12.08,;43.85,-11.31,;43.84,-9.77,;45.17,-8.99,;46.51,-9.75,;47.83,-8.97,;49.17,-9.73,;49.18,-11.28,;47.85,-12.05,;46.51,-11.29,;50.52,-12.04,;51.85,-11.26,;53.18,-12.03,;53.17,-13.56,;54.51,-11.25,;55.85,-12.01,;57.18,-11.24,;55.86,-13.55,;42.51,-9,;41.18,-9.77,)|
Show InChI InChI=1S/C19H30N2O4/c1-13(2)24-19-10-9-18(11-20-19)25-17-7-5-16(6-8-17)23-12-14(3)21-15(4)22/h9-11,13-14,16-17H,5-8,12H2,1-4H3,(H,21,22)/t14-,16-,17-/m0/s1
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50332562
PNG
(CHEMBL1630516 | N-{(S)-3-[2-(4-isopropoxy-phenoxy)...)
Show SMILES CC(C)Oc1ccc(Oc2ncc(s2)C#C[C@H](C)NC(C)=O)cc1 |r|
Show InChI InChI=1S/C18H20N2O3S/c1-12(2)22-15-6-8-16(9-7-15)23-18-19-11-17(24-18)10-5-13(3)20-14(4)21/h6-9,11-13H,1-4H3,(H,20,21)/t13-/m0/s1
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97611
PNG
(CHEMBL1630712 | US8470841, 36)
Show SMILES CC(CCc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1)NC(C)=O
Show InChI InChI=1S/C24H26N2O3/c1-18(26-19(2)27)8-9-20-10-12-22(13-11-20)29-23-14-15-24(25-16-23)28-17-21-6-4-3-5-7-21/h3-7,10-16,18H,8-9,17H2,1-2H3,(H,26,27)
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n/an/a 70n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50332554
PNG
(CHEMBL1630706 | trans-N-(3-(5-(5-(benzyloxy)pyridi...)
Show SMILES CC(=O)NCCC[C@H]1OC[C@@H](CO1)Oc1ccc(OCc2ccccc2)cn1 |r,wU:10.13,wD:7.6,(36.32,-14.16,;34.99,-14.93,;34.99,-16.47,;33.65,-14.16,;32.32,-14.93,;30.99,-14.16,;29.65,-14.92,;28.32,-14.16,;28.32,-12.61,;26.98,-11.84,;25.66,-12.62,;25.66,-14.16,;26.99,-14.92,;24.32,-11.84,;22.99,-12.63,;23,-14.18,;21.66,-14.95,;20.33,-14.18,;18.99,-14.95,;17.66,-14.18,;16.33,-14.94,;14.99,-14.18,;13.66,-14.94,;13.66,-16.48,;15,-17.25,;16.33,-16.48,;20.33,-12.63,;21.66,-11.86,)|
Show InChI InChI=1S/C21H26N2O5/c1-16(24)22-11-5-8-21-26-14-19(15-27-21)28-20-10-9-18(12-23-20)25-13-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,21H,5,8,11,13-15H2,1H3,(H,22,24)/t19-,21-
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n/an/a 70n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1 |r|
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM97611
PNG
(CHEMBL1630712 | US8470841, 36)
Show SMILES CC(CCc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1)NC(C)=O
Show InChI InChI=1S/C24H26N2O3/c1-18(26-19(2)27)8-9-20-10-12-22(13-11-20)29-23-14-15-24(25-16-23)28-17-21-6-4-3-5-7-21/h3-7,10-16,18H,8-9,17H2,1-2H3,(H,26,27)
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97622
PNG
(CHEMBL1630701 | US8470841, 51)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(=O)C3CC3)cc2)cn1 |r|
Show InChI InChI=1S/C22H28N2O3/c1-15(2)26-21-13-12-20(14-23-21)27-19-10-6-17(7-11-19)5-4-16(3)24-22(25)18-8-9-18/h6-7,10-16,18H,4-5,8-9H2,1-3H3,(H,24,25)/t16-/m0/s1
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n/an/a 80n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97623
PNG
(US8470841, 52)
Show SMILES CC(C)Oc1ccc(OC2CCC(CCC(C)NC(C)=O)CC2)cn1 |(-10,-.77,;-8.67,,;-8.67,1.54,;-7.34,-.77,;-6,,;-6,1.54,;-4.67,2.31,;-3.33,1.54,;-2,2.31,;-.67,1.54,;-.67,,;.67,-.77,;2,,;3.33,-.77,;4.67,,;6,-.77,;6,-2.31,;7.34,,;8.67,-.77,;8.67,-2.31,;10,,;2,1.54,;.67,2.31,;-3.33,,;-4.67,-.77,)|
Show InChI InChI=1S/C20H32N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h11-15,17-18H,5-10H2,1-4H3,(H,22,23)
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Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM97622
PNG
(CHEMBL1630701 | US8470841, 51)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(=O)C3CC3)cc2)cn1 |r|
Show InChI InChI=1S/C22H28N2O3/c1-15(2)26-21-13-12-20(14-23-21)27-19-10-6-17(7-11-19)5-4-16(3)24-22(25)18-8-9-18/h6-7,10-16,18H,4-5,8-9H2,1-3H3,(H,24,25)/t16-/m0/s1
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97615
PNG
(US8470841, 44)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CCC(C)NC(=O)C3CC3)cc2)cn1
Show InChI InChI=1S/C22H28N2O3/c1-15(2)26-21-13-12-20(14-23-21)27-19-10-6-17(7-11-19)5-4-16(3)24-22(25)18-8-9-18/h6-7,10-16,18H,4-5,8-9H2,1-3H3,(H,24,25)
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Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM64583
PNG
(BDBM50332551 | US8470841, 19)
Show SMILES C[C@@H](CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1)NC(C)=O |r|
Show InChI InChI=1S/C24H26N2O3/c1-18(26-19(2)27)8-9-20-10-12-22(13-11-20)29-24-15-14-23(16-25-24)28-17-21-6-4-3-5-7-21/h3-7,10-16,18H,8-9,17H2,1-2H3,(H,26,27)/t18-/m0/s1
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Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM64583
PNG
(BDBM50332551 | US8470841, 19)
Show SMILES C[C@@H](CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1)NC(C)=O |r|
Show InChI InChI=1S/C24H26N2O3/c1-18(26-19(2)27)8-9-20-10-12-22(13-11-20)29-24-15-14-23(16-25-24)28-17-21-6-4-3-5-7-21/h3-7,10-16,18H,8-9,17H2,1-2H3,(H,26,27)/t18-/m0/s1
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97624
PNG
(US8470841, 59)
Show SMILES CC(C)Oc1ccc(Oc2ccc(OC[C@H](C)NC(C)=O)cc2)cc1 |r|
Show InChI InChI=1S/C20H25NO4/c1-14(2)24-18-9-11-20(12-10-18)25-19-7-5-17(6-8-19)23-13-15(3)21-16(4)22/h5-12,14-15H,13H2,1-4H3,(H,21,22)/t15-/m0/s1
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n/an/a 120n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97599
PNG
(US8470841, 11)
Show SMILES CCCOc1ccc(Oc2ccc(CCC(C)NC(C)=O)cc2)nc1
Show InChI InChI=1S/C20H26N2O3/c1-4-13-24-19-11-12-20(21-14-19)25-18-9-7-17(8-10-18)6-5-15(2)22-16(3)23/h7-12,14-15H,4-6,13H2,1-3H3,(H,22,23)
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n/an/a 140n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97597
PNG
(US8470841, 9)
Show SMILES CC(CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1)NC(C)=O
Show InChI InChI=1S/C24H26N2O3/c1-18(26-19(2)27)8-9-20-10-12-22(13-11-20)29-24-15-14-23(16-25-24)28-17-21-6-4-3-5-7-21/h3-7,10-16,18H,8-9,17H2,1-2H3,(H,26,27)
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n/an/a 140n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM50332552
PNG
(CHEMBL1630708 | N-(4-(4-(5-(cyclopentyloxy)pyridin...)
Show SMILES CC(CCc1ccc(Oc2ccc(OC3CCCC3)cn2)cc1)NC(C)=O
Show InChI InChI=1S/C22H28N2O3/c1-16(24-17(2)25)7-8-18-9-11-20(12-10-18)27-22-14-13-21(15-23-22)26-19-5-3-4-6-19/h9-16,19H,3-8H2,1-2H3,(H,24,25)
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n/an/a 140n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50332563
PNG
(CHEMBL1630721 | trans-(S)-N-(4-(4-(6-isopropoxypyr...)
Show SMILES CC(C)Oc1ccc(O[C@H]2CC[C@H](CC[C@H](C)NC(C)=O)CC2)cn1 |r,wU:15.15,9.8,wD:12.12,(-5.64,-6.46,;-4.31,-5.7,;-4.3,-4.16,;-2.97,-6.47,;-1.64,-5.7,;-.3,-6.47,;1.03,-5.7,;1.03,-4.15,;2.36,-3.37,;3.7,-4.14,;5.02,-3.36,;6.35,-4.11,;6.36,-5.66,;7.7,-6.43,;9.03,-5.65,;10.37,-6.41,;10.35,-7.95,;11.7,-5.63,;13.03,-6.4,;14.36,-5.62,;13.04,-7.94,;5.03,-6.44,;3.7,-5.67,;-.31,-3.38,;-1.64,-4.15,)|
Show InChI InChI=1S/C20H32N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h11-15,17-18H,5-10H2,1-4H3,(H,22,23)/t15-,17-,18-/m0/s1
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50332552
PNG
(CHEMBL1630708 | N-(4-(4-(5-(cyclopentyloxy)pyridin...)
Show SMILES CC(CCc1ccc(Oc2ccc(OC3CCCC3)cn2)cc1)NC(C)=O
Show InChI InChI=1S/C22H28N2O3/c1-16(24-17(2)25)7-8-18-9-11-20(12-10-18)27-22-14-13-21(15-23-22)26-19-5-3-4-6-19/h9-16,19H,3-8H2,1-2H3,(H,24,25)
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM97618
PNG
(CHEMBL1630702 | US8470841, 47)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CCC(C)NC(N)=O)cc2)cn1
Show InChI InChI=1S/C19H25N3O3/c1-13(2)24-18-11-10-17(12-21-18)25-16-8-6-15(7-9-16)5-4-14(3)22-19(20)23/h6-14H,4-5H2,1-3H3,(H3,20,22,23)
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97618
PNG
(CHEMBL1630702 | US8470841, 47)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CCC(C)NC(N)=O)cc2)cn1
Show InChI InChI=1S/C19H25N3O3/c1-13(2)24-18-11-10-17(12-21-18)25-16-8-6-15(7-9-16)5-4-14(3)22-19(20)23/h6-14H,4-5H2,1-3H3,(H3,20,22,23)
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Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97598
PNG
(US8470841, 10)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CCC(C)NC(C)=O)cc2)nc1
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-19-11-12-20(21-13-19)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)
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Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97621
PNG
(US8470841, 50)
Show SMILES CC(CCc1ccc(Oc2ccc(OCC3CC3)nc2)cc1)NC(C)=O
Show InChI InChI=1S/C21H26N2O3/c1-15(23-16(2)24)3-4-17-7-9-19(10-8-17)26-20-11-12-21(22-13-20)25-14-18-5-6-18/h7-13,15,18H,3-6,14H2,1-2H3,(H,23,24)
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Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Rattus norvegicus (Rat))		BDBM97610
PNG
(CHEMBL1630715 | US8470841, 35)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(C)=O)cc2)cn1 |r|
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)/t15-/m0/s1
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Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Rattus norvegicus (Rat))		BDBM97610
PNG
(CHEMBL1630715 | US8470841, 35)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(C)=O)cc2)cn1 |r|
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)/t15-/m0/s1
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50332555
PNG
(CHEMBL1630705 | US8470841, 6 | trans-N-(3-(5-(4-(c...)
Show SMILES CC(=O)NCCC[C@H]1OC[C@@H](CO1)Oc1ccc(OC2CCCC2)cc1 |r,wU:10.13,wD:7.6,(11.2,-15.46,;9.86,-16.23,;9.86,-17.77,;8.53,-15.46,;7.2,-16.23,;5.86,-15.46,;4.52,-16.22,;3.19,-15.46,;3.19,-13.92,;1.86,-13.14,;.53,-13.92,;.53,-15.46,;1.86,-16.23,;-.81,-13.14,;-2.14,-13.93,;-3.47,-13.17,;-4.8,-13.94,;-4.8,-15.48,;-6.14,-16.25,;-7.38,-15.33,;-7.36,-13.79,;-8.83,-13.3,;-9.74,-14.54,;-8.85,-15.79,;-3.47,-16.25,;-2.13,-15.48,)|
Show InChI InChI=1S/C20H29NO5/c1-15(22)21-12-4-7-20-23-13-19(14-24-20)26-18-10-8-17(9-11-18)25-16-5-2-3-6-16/h8-11,16,19-20H,2-7,12-14H2,1H3,(H,21,22)/t19-,20-
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM97610
PNG
(CHEMBL1630715 | US8470841, 35)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(C)=O)cc2)cn1 |r|
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)/t15-/m0/s1
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Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM97622
PNG
(CHEMBL1630701 | US8470841, 51)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(=O)C3CC3)cc2)cn1 |r|
Show InChI InChI=1S/C22H28N2O3/c1-15(2)26-21-13-12-20(14-23-21)27-19-10-6-17(7-11-19)5-4-16(3)24-22(25)18-8-9-18/h6-7,10-16,18H,4-5,8-9H2,1-3H3,(H,24,25)/t16-/m0/s1
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM97610
PNG
(CHEMBL1630715 | US8470841, 35)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(C)=O)cc2)cn1 |r|
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)/t15-/m0/s1
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50332549
PNG
((S)-N-(4-(4-(5-isopropoxypyridin-2-yloxy)phenyl)bu...)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(C)=O)cc2)nc1 |r|
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-19-11-12-20(21-13-19)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)/t15-/m0/s1
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Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM50332549
PNG
((S)-N-(4-(4-(5-isopropoxypyridin-2-yloxy)phenyl)bu...)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(C)=O)cc2)nc1 |r|
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-19-11-12-20(21-13-19)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)/t15-/m0/s1
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Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM50332555
PNG
(CHEMBL1630705 | US8470841, 6 | trans-N-(3-(5-(4-(c...)
Show SMILES CC(=O)NCCC[C@H]1OC[C@@H](CO1)Oc1ccc(OC2CCCC2)cc1 |r,wU:10.13,wD:7.6,(11.2,-15.46,;9.86,-16.23,;9.86,-17.77,;8.53,-15.46,;7.2,-16.23,;5.86,-15.46,;4.52,-16.22,;3.19,-15.46,;3.19,-13.92,;1.86,-13.14,;.53,-13.92,;.53,-15.46,;1.86,-16.23,;-.81,-13.14,;-2.14,-13.93,;-3.47,-13.17,;-4.8,-13.94,;-4.8,-15.48,;-6.14,-16.25,;-7.38,-15.33,;-7.36,-13.79,;-8.83,-13.3,;-9.74,-14.54,;-8.85,-15.79,;-3.47,-16.25,;-2.13,-15.48,)|
Show InChI InChI=1S/C20H29NO5/c1-15(22)21-12-4-7-20-23-13-19(14-24-20)26-18-10-8-17(9-11-18)25-16-5-2-3-6-16/h8-11,16,19-20H,2-7,12-14H2,1H3,(H,21,22)/t19-,20-
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n/an/a 200n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM64583
PNG
(BDBM50332551 | US8470841, 19)
Show SMILES C[C@@H](CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1)NC(C)=O |r|
Show InChI InChI=1S/C24H26N2O3/c1-18(26-19(2)27)8-9-20-10-12-22(13-11-20)29-24-15-14-23(16-25-24)28-17-21-6-4-3-5-7-21/h3-7,10-16,18H,8-9,17H2,1-2H3,(H,26,27)/t18-/m0/s1
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n/an/a 210n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97617
PNG
(CHEMBL1629723 | US8470841, 46)
Show SMILES COC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
Show InChI InChI=1S/C20H26N2O4/c1-14(2)25-19-12-11-18(13-21-19)26-17-9-7-16(8-10-17)6-5-15(3)22-20(23)24-4/h7-15H,5-6H2,1-4H3,(H,22,23)
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n/an/a 210n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM97617
PNG
(CHEMBL1629723 | US8470841, 46)
Show SMILES COC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
Show InChI InChI=1S/C20H26N2O4/c1-14(2)25-19-12-11-18(13-21-19)26-17-9-7-16(8-10-17)6-5-15(3)22-20(23)24-4/h7-15H,5-6H2,1-4H3,(H,22,23)
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n/an/a 250n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50332560
PNG
(CHEMBL1630515 | N-(3-(5-(3-(2-cyclopentylethoxy)be...)
Show SMILES CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CCCC3)c2)CO1 |(9.05,3.9,;7.72,3.13,;7.72,1.59,;6.38,3.9,;5.05,3.13,;3.72,3.9,;2.38,3.13,;1.05,3.9,;-.29,3.13,;-1.62,3.89,;-1.62,5.44,;-2.95,6.2,;-4.28,5.43,;-5.62,6.19,;-6.95,5.42,;-6.95,3.88,;-5.62,3.11,;-5.62,1.57,;-6.95,.8,;-6.95,-.74,;-8.19,-1.66,;-9.66,-1.2,;-10.55,-2.46,;-9.63,-3.7,;-8.17,-3.2,;-4.28,3.88,;-.29,6.21,;1.05,5.44,)|
Show InChI InChI=1S/C23H35NO4/c1-18(25)24-12-5-10-23-27-16-21(17-28-23)14-20-8-4-9-22(15-20)26-13-11-19-6-2-3-7-19/h4,8-9,15,19,21,23H,2-3,5-7,10-14,16-17H2,1H3,(H,24,25)
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n/an/a 270n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM97622
PNG
(CHEMBL1630701 | US8470841, 51)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(=O)C3CC3)cc2)cn1 |r|
Show InChI InChI=1S/C22H28N2O3/c1-15(2)26-21-13-12-20(14-23-21)27-19-10-6-17(7-11-19)5-4-16(3)24-22(25)18-8-9-18/h6-7,10-16,18H,4-5,8-9H2,1-3H3,(H,24,25)/t16-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM97605
PNG
(US8470841, 25)
Show SMILES CC(C)Oc1cnc(O[C@H]2CO[C@H](CCCNC(C)=O)OC2)c(Cl)c1 |r,wU:12.12,wD:9.8,(-9.76,-4,;-8.27,-3.6,;-7.88,-2.11,;-7.18,-4.69,;-5.7,-4.29,;-5.3,-2.81,;-3.81,-2.41,;-2.72,-3.5,;-1.23,-3.1,;-.15,-4.19,;-.54,-5.67,;.54,-6.76,;2.03,-6.36,;3.12,-7.45,;4.61,-7.05,;5.7,-8.14,;7.18,-7.74,;8.27,-8.83,;7.88,-10.32,;9.76,-8.43,;2.43,-4.88,;1.34,-3.79,;-3.12,-4.98,;-2.03,-6.07,;-4.61,-5.38,)|
Show InChI InChI=1S/C17H25ClN2O5/c1-11(2)24-13-7-15(18)17(20-8-13)25-14-9-22-16(23-10-14)5-4-6-19-12(3)21/h7-8,11,14,16H,4-6,9-10H2,1-3H3,(H,19,21)/t14-,16-
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n/an/a 380n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Rattus norvegicus (Rat))		BDBM97610
PNG
(CHEMBL1630715 | US8470841, 35)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(C)=O)cc2)cn1 |r|
Show InChI InChI=1S/C20H26N2O3/c1-14(2)24-20-12-11-19(13-21-20)25-18-9-7-17(8-10-18)6-5-15(3)22-16(4)23/h7-15H,5-6H2,1-4H3,(H,22,23)/t15-/m0/s1
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n/an/a 400n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 [151-2458]


(Homo sapiens (Human))		BDBM50332556
PNG
(CHEMBL1630704 | US8470841, 4 | trans-N-(3-(5-(4-(b...)
Show SMILES CC(=O)NCCC[C@H]1OC[C@@H](CO1)Oc1ccc(OCc2ccccc2)cc1 |r,wU:10.13,wD:7.6,(38.26,-7.62,;36.93,-8.39,;36.93,-9.93,;35.6,-7.62,;34.26,-8.39,;32.93,-7.62,;31.59,-8.38,;30.26,-7.62,;30.26,-6.08,;28.92,-5.31,;27.6,-6.08,;27.6,-7.62,;28.93,-8.39,;26.26,-5.3,;24.93,-6.09,;23.59,-5.33,;22.27,-6.1,;22.26,-7.64,;20.93,-8.41,;19.6,-7.64,;18.26,-8.41,;16.93,-7.64,;15.59,-8.41,;15.59,-9.95,;16.93,-10.72,;18.26,-9.95,;23.6,-8.41,;24.93,-7.64,)|
Show InChI InChI=1S/C22H27NO5/c1-17(24)23-13-5-8-22-26-15-21(16-27-22)28-20-11-9-19(10-12-20)25-14-18-6-3-2-4-7-18/h2-4,6-7,9-12,21-22H,5,8,13-16H2,1H3,(H,23,24)/t21-,22-
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n/an/a 400n/an/an/an/a7.537



Sanofi

US Patent


Assay Description
the enzymatic activity of ACC and its inhibition by test substances were determined by a luminometric assay.

US Patent US8470841 (2013)


BindingDB Entry DOI: 10.7270/Q2183537
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50332556
PNG
(CHEMBL1630704 | US8470841, 4 | trans-N-(3-(5-(4-(b...)
Show SMILES CC(=O)NCCC[C@H]1OC[C@@H](CO1)Oc1ccc(OCc2ccccc2)cc1 |r,wU:10.13,wD:7.6,(38.26,-7.62,;36.93,-8.39,;36.93,-9.93,;35.6,-7.62,;34.26,-8.39,;32.93,-7.62,;31.59,-8.38,;30.26,-7.62,;30.26,-6.08,;28.92,-5.31,;27.6,-6.08,;27.6,-7.62,;28.93,-8.39,;26.26,-5.3,;24.93,-6.09,;23.59,-5.33,;22.27,-6.1,;22.26,-7.64,;20.93,-8.41,;19.6,-7.64,;18.26,-8.41,;16.93,-7.64,;15.59,-8.41,;15.59,-9.95,;16.93,-10.72,;18.26,-9.95,;23.6,-8.41,;24.93,-7.64,)|
Show InChI InChI=1S/C22H27NO5/c1-17(24)23-13-5-8-22-26-15-21(16-27-22)28-20-11-9-19(10-12-20)25-14-18-6-3-2-4-7-18/h2-4,6-7,9-12,21-22H,5,8,13-16H2,1H3,(H,23,24)/t21-,22-
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n/an/a 400n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Rattus norvegicus (Rat))		BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1 |r|
Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1
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n/an/a 590n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM97622
PNG
(CHEMBL1630701 | US8470841, 51)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(=O)C3CC3)cc2)cn1 |r|
Show InChI InChI=1S/C22H28N2O3/c1-15(2)26-21-13-12-20(14-23-21)27-19-10-6-17(7-11-19)5-4-16(3)24-22(25)18-8-9-18/h6-7,10-16,18H,4-5,8-9H2,1-3H3,(H,24,25)/t16-/m0/s1
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n/an/a 620n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50332561
PNG
(CHEMBL1630517 | N-(3-(5-(6-(cyclopentyloxy)naphtha...)
Show SMILES CC(=O)NCCCC1OCC(CO1)c1cccc2cc(OC3CCCC3)ccc12 |(24.94,-24.48,;24.15,-23.15,;24.9,-21.81,;22.61,-23.18,;21.83,-21.85,;20.29,-21.88,;19.5,-20.55,;17.96,-20.57,;17.2,-21.92,;15.67,-21.94,;14.88,-20.62,;15.62,-19.27,;17.16,-19.25,;13.34,-20.65,;12.55,-19.33,;11,-19.36,;10.26,-20.71,;11.05,-22.02,;10.31,-23.37,;11.1,-24.69,;10.35,-26.03,;8.82,-26.06,;7.89,-24.83,;6.43,-25.33,;6.46,-26.87,;7.93,-27.32,;12.65,-24.66,;13.4,-23.32,;12.6,-22,)|
Show InChI InChI=1S/C24H31NO4/c1-17(26)25-13-5-10-24-27-15-19(16-28-24)22-9-4-6-18-14-21(11-12-23(18)22)29-20-7-2-3-8-20/h4,6,9,11-12,14,19-20,24H,2-3,5,7-8,10,13,15-16H2,1H3,(H,25,26)
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n/an/a 630n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM97616
PNG
(CHEMBL1630720 | US8470841, 45)
Show SMILES CC(C)Oc1ccc(Oc2ccc(CCC(C)NC=O)cc2)cn1
Show InChI InChI=1S/C19H24N2O3/c1-14(2)23-19-11-10-18(12-20-19)24-17-8-6-16(7-9-17)5-4-15(3)21-13-22/h6-15H,4-5H2,1-3H3,(H,21,22)
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n/an/a 670n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay

J Med Chem 53: 8679-87 (2010)


Article DOI: 10.1021/jm101179e
BindingDB Entry DOI: 10.7270/Q28K79BT
More data for this
Ligand-Target Pair
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