BDBM50069756 CHEMBL3407547

SMILES: COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1

InChI Key: InChIKey=ZZWWXIBKLBMSCS-FQEVSTJZSA-N

Data: 7 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50069756   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Acetyl-CoA carboxylase 2 (ACC2) (Homo sapiens (Human))	BDBM50069756 (CHEMBL3407547 | US10995099, Example 38) Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r| Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description In vitro inhibition of human recombinant His-tagged ACC2 assessed as malonyl-CoA level				J Med Chem 58: 525-36 (2015) Article DOI: 10.1021/jm500695e BindingDB Entry DOI: 10.7270/Q2DR2X6J
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1) (Homo sapiens (Human))	BDBM50069756 (CHEMBL3407547 | US10995099, Example 38) Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r| Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description In vitro inhibition of human recombinant His-tagged ACC1 assessed as malonyl-CoA level				J Med Chem 58: 525-36 (2015) Article DOI: 10.1021/jm500695e BindingDB Entry DOI: 10.7270/Q2DR2X6J
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase (Homo sapiens (Human))	BDBM50069756 (CHEMBL3407547 | US10995099, Example 38) Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r| Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Terns Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of ACC2 (unknown origin)				J Med Chem 63: 5031-5073 (2020) Article DOI: 10.1021/acs.jmedchem.9b01701
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase (Homo sapiens (Human))	BDBM50069756 (CHEMBL3407547 | US10995099, Example 38) Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r| Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing Ruijie Pharmatech Co., Ltd. US Patent					Assay Description An exemplary procedure for the in vitro ACC inhibition assay, which can be used to determine the inhibitory action of compounds of the invention towa...				US Patent US10995099 (2021)
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase (Homo sapiens (Human))	BDBM50069756 (CHEMBL3407547 | US10995099, Example 38) Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r| Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing Ruijie Pharmatech Co., Ltd. US Patent					Assay Description An exemplary procedure for the in vitro ACC inhibition assay, which can be used to determine the inhibitory action of compounds of the invention towa...				US Patent US10995099 (2021)
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1) (Homo sapiens (Human))	BDBM50069756 (CHEMBL3407547 | US10995099, Example 38) Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r| Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Nanjing Ruijie Pharmatech Co., Ltd. US Patent					Assay Description An exemplary procedure for the in vitro ACC inhibition assay, which can be used to determine the inhibitory action of compounds of the invention towa...				US Patent US10995099 (2021)
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (ACC1) (Homo sapiens (Human))	BDBM50069756 (CHEMBL3407547 | US10995099, Example 38) Show SMILES COc1ccccc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(O)=O)-c1ncco1)OC1CCOCC1 |r| Show InChI InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Terns Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of ACC1 (unknown origin)				J Med Chem 63: 5031-5073 (2020) Article DOI: 10.1021/acs.jmedchem.9b01701
					More data for this Ligand-Target Pair