Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Acetyl-Coenzyme A carboxylase'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Acetyl-CoA carboxylase 2 (ACC2) (Rattus norvegicus (Rat))	BDBM50189617 ((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	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Torrent Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of rat acetyl-CoA carboxylase 2				Bioorg Med Chem Lett 19: 949-53 (2009) Article DOI: 10.1016/j.bmcl.2008.11.099 BindingDB Entry DOI: 10.7270/Q25T3KB3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2) (Rattus norvegicus (Rat))	BDBM50189617 ((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	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Taisho Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of rat ACC2				Bioorg Med Chem Lett 19: 6645-8 (2009) Article DOI: 10.1016/j.bmcl.2009.10.012 BindingDB Entry DOI: 10.7270/Q2ZP468S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2) (Rattus norvegicus (Rat))	BDBM50350750 (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-	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/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...				Bioorg Med Chem 19: 3039-53 (2011) Article DOI: 10.1016/j.bmc.2011.04.014 BindingDB Entry DOI: 10.7270/Q2G44QN2
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2) (Rattus norvegicus (Rat))	BDBM50189617 ((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	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	Purchase CHEBI CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/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...				Bioorg Med Chem 19: 3039-53 (2011) Article DOI: 10.1016/j.bmc.2011.04.014 BindingDB Entry DOI: 10.7270/Q2G44QN2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetyl-CoA carboxylase 2 (ACC2) (Rattus norvegicus (Rat))	BDBM50350747 (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-	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/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...				Bioorg Med Chem 19: 3039-53 (2011) Article DOI: 10.1016/j.bmc.2011.04.014 BindingDB Entry DOI: 10.7270/Q2G44QN2
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2) (Rattus norvegicus (Rat))	BDBM97610 (CHEMBL1630715 | US8470841, 35) Show SMILES CC(C)Oc1ccc(Oc2ccc(CC[C@H](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)/t15-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	400	n/a	n/a	n/a	n/a	7.5	37
Sanofi US Patent					Assay Description The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1...				US Patent US8470841 (2013) BindingDB Entry DOI: 10.7270/Q2183537
					More data for this Ligand-Target Pair
Acetyl-Coenzyme A carboxylase (Mus musculus)	BDBM50446514 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	427	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of mouse ACC1				J Med Chem 56: 10132-41 (2013) Article DOI: 10.1021/jm401601s BindingDB Entry DOI: 10.7270/Q2WW7K5K
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2) (Homo sapiens (Human))	BDBM196504 (US9212140, C.1) Show SMILES CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2)c1cc(ccc1C)-c1ccc(Cl)cc1 Show InChI InChI=1S/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+	PDB GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	822	n/a	n/a	n/a	n/a	7.5	22
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) BindingDB Entry DOI: 10.7270/Q22Z14BD
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2) (Homo sapiens (Human))	BDBM196503 (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=1S/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+	PDB GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	1.38E+3	n/a	n/a	n/a	n/a	7.5	22
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) BindingDB Entry DOI: 10.7270/Q22Z14BD
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2) (Rattus norvegicus (Rat))	BDBM97624 (US8470841, 59) Show SMILES CC(C)Oc1ccc(Oc2ccc(OC[C@H](C)NC(C)=O)cc2)cc1 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	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	7.5	37
Sanofi US Patent					Assay Description The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1...				US Patent US8470841 (2013) BindingDB Entry DOI: 10.7270/Q2183537
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (ACC2) (Homo sapiens (Human))	BDBM196505 (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)	PDB GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	2.61E+3	n/a	n/a	n/a	n/a	7.5	22
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) BindingDB Entry DOI: 10.7270/Q22Z14BD
					More data for this Ligand-Target Pair