Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 453.3 BDBM50545177

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

Found 5 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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50545177 (CHEMBL4635770) Show SMILES [H][C@@]12COCC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8| Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-3-4-31-9-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50545177 (CHEMBL4635770) Show SMILES [H][C@@]12COCC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8| Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-3-4-31-9-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50545177 (CHEMBL4635770) Show SMILES [H][C@@]12COCC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8| Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-3-4-31-9-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE2 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50545177 (CHEMBL4635770) Show SMILES [H][C@@]12COCC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8| Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-3-4-31-9-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50545177 (CHEMBL4635770) Show SMILES [H][C@@]12COCC[C@@]1(N=C(N)C(F)(F)C2)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:8| Show InChI InChI=1S/C20H19F4N5O3/c21-10-32-16-8-26-15(7-27-16)17(30)28-12-1-2-14(22)13(5-12)19-3-4-31-9-11(19)6-20(23,24)18(25)29-19/h1-2,5,7-8,11H,3-4,6,9-10H2,(H2,25,29)(H,28,30)/t11-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair