BDBM223358 US9315520, Comparator 7::US9605007, Comparator 7::US9744173, Comparator 7

SMILES: [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F

InChI Key: InChIKey=UOHXUSCZQJMWQO-PVUDRZGPSA-N

Data: 8 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 8 hits for monomerid = 223358   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM223358 (US9315520, Comparator 7 | US9605007, Comparator 7 ...) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5| Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/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 US9315520 (2016) BindingDB Entry DOI: 10.7270/Q20000Z5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM223358 (US9315520, Comparator 7 | US9605007, Comparator 7 ...) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5| Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/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	200	n/a	n/a	n/a	n/a	n/a	37
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 US9315520 (2016) BindingDB Entry DOI: 10.7270/Q20000Z5
					More data for this Ligand-Target Pair
Beta-secretase 1 (BACE1) (Homo sapiens (Human))	BDBM223358 (US9315520, Comparator 7 | US9605007, Comparator 7 ...) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5| Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	4.5	37
Pfizer Inc. US Patent					Assay Description The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 c...				US Patent US9315520 (2016) BindingDB Entry DOI: 10.7270/Q20000Z5
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM223358 (US9315520, Comparator 7 | US9605007, Comparator 7 ...) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5| Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/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))	BDBM223358 (US9315520, Comparator 7 | US9605007, Comparator 7 ...) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5| Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/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))	BDBM223358 (US9315520, Comparator 7 | US9605007, Comparator 7 ...) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5| Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/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	200	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))	BDBM223358 (US9315520, Comparator 7 | US9605007, Comparator 7 ...) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5| Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/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	1	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))	BDBM223358 (US9315520, Comparator 7 | US9605007, Comparator 7 ...) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5| Show InChI InChI=1S/C20H20ClFN4O2S/c1-11-6-12-9-29-19(23)26-20(12,10-28-11)15-7-14(3-4-16(15)22)25-18(27)17-5-2-13(21)8-24-17/h2-5,7-8,11-12H,6,9-10H2,1H3,(H2,23,26)(H,25,27)/t11-,12-,20-/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	1	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