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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)
LigandTarget/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
pHTemp
°C
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM223358
PNG
(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

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<30n/an/an/an/an/an/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
PNG
(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

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PC cid
PC sid
UniChem
US Patent
n/an/a 200n/an/an/an/an/a37



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
PNG
(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/an/a 1n/an/an/an/a4.537



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
PNG
(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

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM223358
PNG
(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

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<30n/an/an/an/an/an/a



Pfizer Inc.

US Patent




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
PNG
(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
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UniProtKB/SwissProt

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DrugBank
antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/a 200n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM223358
PNG
(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

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9744173 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM223358
PNG
(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

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US9605007 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ133S
More data for this
Ligand-Target Pair