BDBM50397678 CHEMBL2181880

SMILES: CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12

InChI Key: InChIKey=OMMVFRZSBCRMQD-WQRMIRCFNA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50397678   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50397678 (CHEMBL2181880) Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 Show InChI InChI=1/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/s2	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...				J Med Chem 55: 9009-24 (2012) Article DOI: 10.1021/jm300119p BindingDB Entry DOI: 10.7270/Q2F190W2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50397678 (CHEMBL2181880) Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 Show InChI InChI=1/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/s2	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight i...				J Med Chem 55: 9009-24 (2012) Article DOI: 10.1021/jm300119p BindingDB Entry DOI: 10.7270/Q2F190W2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50397678 (CHEMBL2181880) Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 Show InChI InChI=1/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/s2	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...				J Med Chem 55: 9025-44 (2012) Article DOI: 10.1021/jm300118s BindingDB Entry DOI: 10.7270/Q298885R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50397678 (CHEMBL2181880) Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 Show InChI InChI=1/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/s2	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA meth...				J Med Chem 60: 9807-9820 (2017)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50397678 (CHEMBL2181880) Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 Show InChI InChI=1/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/s2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.37E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human ERG				J Med Chem 55: 9025-44 (2012) Article DOI: 10.1021/jm300118s BindingDB Entry DOI: 10.7270/Q298885R
					More data for this Ligand-Target Pair
Cytochrome P450 3A (Homo sapiens (Human))	BDBM50397678 (CHEMBL2181880) Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 Show InChI InChI=1/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/s2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis				J Med Chem 55: 9025-44 (2012) Article DOI: 10.1021/jm300118s BindingDB Entry DOI: 10.7270/Q298885R
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50397678 (CHEMBL2181880) Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 Show InChI InChI=1/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/s2	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubati...				J Med Chem 55: 9025-44 (2012) Article DOI: 10.1021/jm300118s BindingDB Entry DOI: 10.7270/Q298885R
					More data for this Ligand-Target Pair				3D Structure (crystal)