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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Acetyl-Coenzyme A carboxylase'   
Target
(Institution)
LigandTarget
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-Coenzyme A carboxylase 2


(Rattus norvegicus)
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
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 55n/an/an/an/an/an/a



Torrent Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat acetyl-CoA carboxylase 2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetyl-Coenzyme A carboxylase 2


(Rattus norvegicus)
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
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 61n/an/an/an/an/an/a



Taisho Pharmaceutical Co, Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat ACC2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetyl-Coenzyme A carboxylase 2


(Rattus norvegicus)
BDBM50350750
PNG
(CHEMBL1818300)
Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN3CC(O)C3)CC2)CC1
Show InChI InChI=1S/C33H49N5O4/c1-33(2,3)42-32(41)35-20-25-10-8-24(9-11-25)19-34-31(40)28-18-30(36-29-7-5-4-6-27(28)29)38-16-13-23(14-17-38)12-15-37-21-26(39)22-37/h4-7,18,23-26,39H,8-17,19-22H2,1-3H3,(H,34,40)(H,35,41)/t24-,25-
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n/an/a 150n/an/an/an/an/an/a



AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malac...


Citation and Details
More data for this
Ligand-Target Pair
Acetyl-Coenzyme A carboxylase 2


(Rattus norvegicus)
BDBM50189617
PNG
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)
Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1
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 170n/an/an/an/an/an/a



AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malac...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetyl-Coenzyme A carboxylase 2


(Rattus norvegicus)
BDBM50350747
PNG
(CHEMBL1818296)
Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1
Show InChI InChI=1S/C32H49N5O3/c1-32(2,3)40-31(39)34-22-25-12-10-24(11-13-25)21-33-30(38)27-20-29(35-28-9-7-6-8-26(27)28)37-18-15-23(16-19-37)14-17-36(4)5/h6-9,20,23-25H,10-19,21-22H2,1-5H3,(H,33,38)(H,34,39)/t24-,25-
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n/an/a 190n/an/an/an/an/an/a



AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malac...


Citation and Details
More data for this
Ligand-Target Pair
Acetyl-Coenzyme A carboxylase


(Mus musculus)
BDBM50446514
PNG
(CHEMBL3110076)
Show SMILES CCOc1ccc(N2CCN([C@@H](C)C2)c2noc(n2)C2(CCC2)NC(C)=O)c(C)c1
Show InChI InChI=1S/C22H31N5O3/c1-5-29-18-7-8-19(15(2)13-18)26-11-12-27(16(3)14-26)21-23-20(30-25-21)22(9-6-10-22)24-17(4)28/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,24,28)/t16-/m0/s1
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n/an/a 427n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ACC1


Citation and Details
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (human))
BDBM196504
PNG
(US9212140, C.1)
Show SMILES CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2)c1cc(ccc1C)-c1ccc(Cl)cc1
Show InChI InChI=1/C23H24ClNO2/c1-15-3-4-17(16-5-7-18(24)8-6-16)13-20(15)21-14-23(25-22(21)26)11-9-19(27-2)10-12-23/h3-8,13-14,19H,9-12H2,1-2H3,(H,25,26)/t19-,23+
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n/an/a 822n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Assay B2 (=(B2)): The hACC2-inhibitory action of the substances of the present invention was measured in the hACC2 assay described in the paragraphs ...


US Patent US9212140 (2015)

More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (human))
BDBM196503
PNG
(US9212140, A)
Show SMILES CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O)c1cc(ccc1C)-c1ccc(Cl)c(F)c1
Show InChI InChI=1/C23H23ClFNO3/c1-13-3-4-14(15-5-6-18(24)19(25)12-15)11-17(13)20-21(27)23(26-22(20)28)9-7-16(29-2)8-10-23/h3-6,11-12,16,27H,7-10H2,1-2H3,(H,26,28)/t16-,23+
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n/an/a 1.38E+3n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Assay B2 (=(B2)): The hACC2-inhibitory action of the substances of the present invention was measured in the hACC2 assay described in the paragraphs ...


US Patent US9212140 (2015)

More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (human))
BDBM196505
PNG
(US9212140, C.2)
Show SMILES COC1CCC2(CC1)NC(=O)C(=C2)c1cc(ccc1C)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H23Cl2NO2/c1-14-3-4-15(16-5-6-20(24)21(25)12-16)11-18(14)19-13-23(26-22(19)27)9-7-17(28-2)8-10-23/h3-6,11-13,17H,7-10H2,1-2H3,(H,26,27)
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n/an/a 2.61E+3n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Assay B2 (=(B2)): The hACC2-inhibitory action of the substances of the present invention was measured in the hACC2 assay described in the paragraphs ...


US Patent US9212140 (2015)

More data for this
Ligand-Target Pair