BDBM312936 US9605007, Comparator 3::US9744173, Comparator 4

SMILES: C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F

InChI Key: InChIKey=ZRDISNFFMHLYBW-OABGYEMISA-N

Data: 10 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 10 hits for monomerid = 312936   

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))	BDBM312936 (US9605007, Comparator 3 | US9744173, Comparator 4) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description The BACE1 and BACE2 binding assays measured beta-site amyloid precursor protein-cleaving enzyme (BACE) binding as a decrease in the counts of radioli...				US Patent US9605007 (2017) BindingDB Entry DOI: 10.7270/Q2JQ133S
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM312936 (US9605007, Comparator 3 | US9744173, Comparator 4) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).				US Patent US9605007 (2017) BindingDB Entry DOI: 10.7270/Q2JQ133S
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM312936 (US9605007, Comparator 3 | US9744173, Comparator 4) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description All testing was carried out in CHO cells transfected with the hERG gene purchased from Millipore (PrecisION hERG-CHO Recombinant Cell Line CYL3038). ...				US Patent US9605007 (2017) BindingDB Entry DOI: 10.7270/Q2JQ133S
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312936 (US9605007, Comparator 3 | US9744173, Comparator 4) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...				US Patent US9744173 (2017) BindingDB Entry DOI: 10.7270/Q2K076CZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312936 (US9605007, Comparator 3 | US9744173, Comparator 4) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE1 in human H4 cells transfected with APP695 assessed as reduction in APP level incubated for 18 hrs by ELISA				Bioorg Med Chem Lett 29: 761-777 (2019) Article DOI: 10.1016/j.bmcl.2018.12.049
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM312936 (US9605007, Comparator 3 | US9744173, Comparator 4) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).				US Patent US9744173 (2017) BindingDB Entry DOI: 10.7270/Q2K076CZ
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM312936 (US9605007, Comparator 3 | US9744173, Comparator 4) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).				US Patent US9744173 (2017) BindingDB Entry DOI: 10.7270/Q2K076CZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM312936 (US9605007, Comparator 3 | US9744173, Comparator 4) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	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) expressed in CHO-K1 cells using Biotin-GLTNIKTEEISEISYAEVEFR-C[Oregon Green]KK-OH as substrate incubated for 3 h...				Bioorg Med Chem Lett 29: 761-777 (2019) Article DOI: 10.1016/j.bmcl.2018.12.049
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM312936 (US9605007, Comparator 3 | US9744173, Comparator 4) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by patch clamp method				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))	BDBM312936 (US9605007, Comparator 3 | US9744173, Comparator 4) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C21H21F3N4O3S/c1-11-6-12-9-32-20(25)28-21(12,10-30-11)15-7-13(2-4-16(15)22)27-18(29)17-5-3-14(8-26-17)31-19(23)24/h2-5,7-8,11-12,19H,6,9-10H2,1H3,(H2,25,28)(H,27,29)/t11-,12-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...				US Patent US9744173 (2017) BindingDB Entry DOI: 10.7270/Q2K076CZ
					More data for this Ligand-Target Pair