BDBM50015547 CHEMBL3265335

SMILES: [H][C@]12COCC[C@]1([H])[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cncc(Cl)c1

InChI Key: InChIKey=BGRWOLNAPSRJIS-UCLAIMLFSA-N

Data: 3 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 3 hits for monomerid = 50015547   

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))	BDBM50015547 (CHEMBL3265335) Show SMILES NC1=N[C@]2(CO1)[C@H]1CCOC[C@@H]1Oc1ccc(cc21)-c1cncc(Cl)c1 Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assay				Bioorg Med Chem Lett 24: 2477-80 (2014) Article DOI: 10.1016/j.bmcl.2014.04.012 BindingDB Entry DOI: 10.7270/Q22J6DDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50015547 (CHEMBL3265335) Show SMILES NC1=N[C@]2(CO1)[C@H]1CCOC[C@@H]1Oc1ccc(cc21)-c1cncc(Cl)c1 Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 24: 2477-80 (2014) Article DOI: 10.1016/j.bmcl.2014.04.012 BindingDB Entry DOI: 10.7270/Q22J6DDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (2D6) (Homo sapiens (Human))	BDBM50015547 (CHEMBL3265335) Show SMILES NC1=N[C@]2(CO1)[C@H]1CCOC[C@@H]1Oc1ccc(cc21)-c1cncc(Cl)c1 Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 24: 2477-80 (2014) Article DOI: 10.1016/j.bmcl.2014.04.012 BindingDB Entry DOI: 10.7270/Q22J6DDC
					More data for this Ligand-Target Pair