Marvin 2D Structure

Wt: 302.3 BDBM50195035	Wt: 286.3 BDBM50195025	Wt: 307.3 BDBM131610	Wt: 291.3 BDBM131037	Wt: 293.3 BDBM131171
Wt: 296.3 BDBM131173	Wt: 281.3 BDBM131174	Wt: 307.3 BDBM131642	Wt: 305.4 BDBM131056	Wt: 307.3 BDBM131650
Wt: 307.3 BDBM131065	Wt: 284.3 BDBM131192	Wt: 307.3 BDBM131097	Wt: 305.3 BDBM131112	Wt: 305.4 BDBM131113

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   

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 (Homo sapiens (Human))	BDBM131610 (US8835472, 14.19) Show SMILES CCOc1ccc(cc1)C#Cc1ccc(cc1)[C@H](C)NC(C)=O |r| Show InChI InChI=1S/C20H21NO2/c1-4-23-20-13-9-18(10-14-20)6-5-17-7-11-19(12-8-17)15(2)21-16(3)22/h7-15H,4H2,1-3H3,(H,21,22)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	190	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131112 (US8835472, 2.45) Show SMILES CC(NC(C)=O)c1ccc(cc1)C#Cc1ccc2OCCc2c1 Show InChI InChI=1S/C20H19NO2/c1-14(21-15(2)22)18-8-5-16(6-9-18)3-4-17-7-10-20-19(13-17)11-12-23-20/h5-10,13-14H,11-12H2,1-2H3,(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	250	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131097 (US8835472, 2.30) Show SMILES COc1ccc(cc1)C#Cc1ccc(CC(C)NC(C)=O)cc1 Show InChI InChI=1S/C20H21NO2/c1-15(21-16(2)22)14-19-8-6-17(7-9-19)4-5-18-10-12-20(23-3)13-11-18/h6-13,15H,14H2,1-3H3,(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	330	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131056 (US8835472, 1.21) Show SMILES CCc1ccc(cc1)C#Cc1ccc(CC(C)NC(C)=O)cc1 Show InChI InChI=1S/C21H23NO/c1-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)15-16(2)22-17(3)23/h5-8,11-14,16H,4,15H2,1-3H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	400	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131642 (US8835472, 14.51) Show SMILES CCOc1ccc(cc1)C#Cc1ccc(cc1)C(C)NC(C)=O Show InChI InChI=1S/C20H21NO2/c1-4-23-20-13-9-18(10-14-20)6-5-17-7-11-19(12-8-17)15(2)21-16(3)22/h7-15H,4H2,1-3H3,(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	400	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131113 (US8835472, 2.46) Show SMILES CCCc1ccc(cc1)C#Cc1ccc(cc1)C(C)NC(C)=O Show InChI InChI=1S/C21H23NO/c1-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)16(2)22-17(3)23/h6-9,12-16H,4-5H2,1-3H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	410	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131650 (US8835472, 16.3) Show SMILES CCOc1ccc(cc1)C#Cc1ccc(CCNC(C)=O)cc1 Show InChI InChI=1S/C20H21NO2/c1-3-23-20-12-10-18(11-13-20)5-4-17-6-8-19(9-7-17)14-15-21-16(2)22/h6-13H,3,14-15H2,1-2H3,(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	430	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131037 (US8835472, 1.2) Show SMILES CC(Cc1ccc(cc1)C#Cc1ccc(C)cc1)NC(C)=O Show InChI InChI=1S/C20H21NO/c1-15-4-6-18(7-5-15)8-9-19-10-12-20(13-11-19)14-16(2)21-17(3)22/h4-7,10-13,16H,14H2,1-3H3,(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	810	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131171 (US8835472, 2.104) Show SMILES COc1ccc(cc1)C#Cc1ccc(cc1)C(C)NC(C)=O Show InChI InChI=1S/C19H19NO2/c1-14(20-15(2)21)18-10-6-16(7-11-18)4-5-17-8-12-19(22-3)13-9-17/h6-14H,1-3H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM50195035 (CHEMBL222616 | N-(4-(2-(4-hydroxyphenoxy)thiazol-5...) Show SMILES CC(NC(C)=O)C#Cc1cnc(Oc2ccc(O)cc2)s1 Show InChI InChI=1S/C15H14N2O3S/c1-10(17-11(2)18)3-8-14-9-16-15(21-14)20-13-6-4-12(19)5-7-13/h4-7,9-10,19H,1-2H3,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant ACC2				Bioorg Med Chem Lett 16: 6078-81 (2006) Article DOI: 10.1016/j.bmcl.2006.08.100 BindingDB Entry DOI: 10.7270/Q2RJ4J4W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM50195025 (CHEMBL373580 | N-(4-(2-phenoxythiazol-5-yl)but-3-y...) Show SMILES CC(NC(C)=O)C#Cc1cnc(Oc2ccccc2)s1 Show InChI InChI=1S/C15H14N2O2S/c1-11(17-12(2)18)8-9-14-10-16-15(20-14)19-13-6-4-3-5-7-13/h3-7,10-11H,1-2H3,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant ACC2				Bioorg Med Chem Lett 16: 6078-81 (2006) Article DOI: 10.1016/j.bmcl.2006.08.100 BindingDB Entry DOI: 10.7270/Q2RJ4J4W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131065 (US8835472, 1.30) Show SMILES COc1ccc(C#Cc2ccc(cc2)C(C)NC(C)=O)c(C)c1 Show InChI InChI=1S/C20H21NO2/c1-14-13-20(23-4)12-11-18(14)8-5-17-6-9-19(10-7-17)15(2)21-16(3)22/h6-7,9-13,15H,1-4H3,(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131192 (US8835472, 3.16) Show SMILES CC(Cc1ccc(cc1)C#Cc1nccs1)NC(C)=O Show InChI InChI=1S/C16H16N2OS/c1-12(18-13(2)19)11-15-5-3-14(4-6-15)7-8-16-17-9-10-20-16/h3-6,9-10,12H,11H2,1-2H3,(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131174 (US8835472, 2.107) Show SMILES CC(Cc1ccc(cc1)C#Cc1cnn(C)c1)NC(C)=O Show InChI InChI=1S/C17H19N3O/c1-13(19-14(2)21)10-16-7-4-15(5-8-16)6-9-17-11-18-20(3)12-17/h4-5,7-8,11-13H,10H2,1-3H3,(H,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM131173 (US8835472, 2.106) Show SMILES CC(Cc1ccc(cc1)C#Cc1c(C)noc1C)NC(C)=O Show InChI InChI=1S/C18H20N2O2/c1-12(19-15(4)21)11-17-7-5-16(6-8-17)9-10-18-13(2)20-22-14(18)3/h5-8,12H,11H2,1-4H3,(H,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked ki...				US Patent US8835472 (2014) BindingDB Entry DOI: 10.7270/Q25T3J6W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50195025 (CHEMBL373580 | N-(4-(2-phenoxythiazol-5-yl)but-3-y...) Show SMILES CC(NC(C)=O)C#Cc1cnc(Oc2ccccc2)s1 Show InChI InChI=1S/C15H14N2O2S/c1-11(17-12(2)18)8-9-14-10-16-15(20-14)19-13-6-4-3-5-7-13/h3-7,10-11H,1-2H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant ACC1				Bioorg Med Chem Lett 16: 6078-81 (2006) Article DOI: 10.1016/j.bmcl.2006.08.100 BindingDB Entry DOI: 10.7270/Q2RJ4J4W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50195035 (CHEMBL222616 | N-(4-(2-(4-hydroxyphenoxy)thiazol-5...) Show SMILES CC(NC(C)=O)C#Cc1cnc(Oc2ccc(O)cc2)s1 Show InChI InChI=1S/C15H14N2O3S/c1-10(17-11(2)18)3-8-14-9-16-15(21-14)20-13-6-4-12(19)5-7-13/h4-7,9-10,19H,1-2H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant ACC1				Bioorg Med Chem Lett 16: 6078-81 (2006) Article DOI: 10.1016/j.bmcl.2006.08.100 BindingDB Entry DOI: 10.7270/Q2RJ4J4W
					More data for this Ligand-Target Pair