BDBM186048 US9163011, 2

SMILES: C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F

InChI Key: InChIKey=XZRLHXIFWZKMCO-MRXNPFEDSA-N

Data: 9 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 9 hits for monomerid = 186048   

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))	BDBM186048 (US9163011, 2) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	4.5	25
NOVARTIS AG US Patent					Assay Description Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated wi...				US Patent US9163011 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MV1
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM186048 (US9163011, 2) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	71	n/a	n/a	n/a	n/a	4.5	25
NOVARTIS AG US Patent					Assay Description Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated wi...				US Patent US9163011 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MV1
					More data for this Ligand-Target Pair
Beta amyloid A4 protein (Homo sapiens (Human))	BDBM186048 (US9163011, 2) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...				US Patent US9163011 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MV1
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM186048 (US9163011, 2) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
Dart Neuroscience LLC Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE2 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as sub...				ACS Med Chem Lett 4: 433-4 (2013) Article DOI: 10.1021/ml400104f BindingDB Entry DOI: 10.7270/Q24M97F6
					More data for this Ligand-Target Pair
Beta-secretase 1 (Cricetulus griseus)	BDBM186048 (US9163011, 2) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE1 in CHO cells expressing human APP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by immunoass...				Bioorg Med Chem Lett 29: 761-777 (2019) Article DOI: 10.1016/j.bmcl.2018.12.049
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM186048 (US9163011, 2) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Dart Neuroscience LLC Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as sub...				ACS Med Chem Lett 4: 433-4 (2013) Article DOI: 10.1021/ml400104f BindingDB Entry DOI: 10.7270/Q24M97F6
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM186048 (US9163011, 2) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in baculovirus expression system using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubate...				Bioorg Med Chem Lett 29: 761-777 (2019) Article DOI: 10.1016/j.bmcl.2018.12.049
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM186048 (US9163011, 2) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of human BACE2 expressed in baculovirus expression system using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubate...				Bioorg Med Chem Lett 29: 761-777 (2019) Article DOI: 10.1016/j.bmcl.2018.12.049
					More data for this Ligand-Target Pair
Beta-secretase (BACE) (Homo sapiens (Human))	BDBM186048 (US9163011, 2) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Dart Neuroscience LLC Curated by ChEMBL					Assay Description Inhibition of BACE1/BACE2 (unknown origin) transfected in CHO cells assessed as release of amyloid beta (1 to 40) after 24 hrs by immunoassay				ACS Med Chem Lett 4: 433-4 (2013) Article DOI: 10.1021/ml400104f BindingDB Entry DOI: 10.7270/Q24M97F6
					More data for this Ligand-Target Pair