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Compile Data Set for Download or QSAR

Found 460 hits with Last Name = 'shao' and Initial = 'pp'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Beta-secretase 2


(Homo sapiens (Human))
BDBM291160
PNG
(US9580396, Example 5w)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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UniChem
US Patent
3n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291124
PNG
(US9580396, Example 2p)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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3n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291148
PNG
(US9580396, Example 5k)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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US Patent
8n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291154
PNG
(US9580396, Example 5q)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
9n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291113
PNG
(US9580396, Example 2e)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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9n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291145
PNG
(US9580396, Example 5h)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4coc(C)n4)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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US Patent
11n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291149
PNG
(US9580396, Example 5l)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
11n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291114
PNG
(US9580396, Example 2f)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
13n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291119
PNG
(US9580396, Example 2k)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
15n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291134
PNG
(US9580396, Example 4a)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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15n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291143
PNG
(US9580396, Example 5f)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4noc(C)n4)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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PC cid
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US Patent
16n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM290697
PNG
(US9580396, Example 1a)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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US Patent
17n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291152
PNG
(US9580396, Example 5o)
Show SMILES COc1cnc(C(=O)Nc2ccc3CCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)c1 |r|
PDB

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17n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291154
PNG
(US9580396, Example 5q)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
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US Patent
17n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291146
PNG
(US9580396, Example 5i)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(cn4)C#N)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
19n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291110
PNG
(US9580396, Example 2b)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4coc(C)n4)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
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US Patent
20n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291124
PNG
(US9580396, Example 2p)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
20n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291160
PNG
(US9580396, Example 5w)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccn(n4)C(F)F)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
20n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291119
PNG
(US9580396, Example 2k)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(cc4C)C#N)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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PC cid
PC sid
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US Patent
26n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291111
PNG
(US9580396, Example 2c)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(cn4)[N+]#[C-])cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
26n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291139
PNG
(US9580396, Example 5b)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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US Patent
28n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291117
PNG
(US9580396, Example 2i)
Show SMILES COc1cnc(C(=O)Nc2ccc3OCC[C@]4(CS(=O)(=O)N(C)C(=N)N4)c3c2)c(C)c1 |r|
PDB

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US Patent
29n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164039
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(bip...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C33H33N3O4S/c34-41(39,40)31-12-5-4-9-28(31)27-19-15-24(16-20-27)22-36-33(38)30-11-6-10-29(30)32(37)35-21-23-13-17-26(18-14-23)25-7-2-1-3-8-25/h1-5,7-9,12-20,29-30H,6,10-11,21-22H2,(H,35,37)(H,36,38)(H2,34,39,40)/t29-,30-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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Article
PubMed
30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291125
PNG
(US9580396, Example 2q)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4noc(C)n4)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
US Patent
31n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291128
PNG
(US9580396, Example 2t)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

antibodypedia
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US Patent
31n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291116
PNG
(US9580396, Example 2h)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OCC#C)cn4)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
33n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291144
PNG
(US9580396, Example 5g)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OCF)cn4)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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33n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291151
PNG
(US9580396, Example 5n)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OCC#C)cn4)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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PC sid
UniChem
US Patent
42n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291146
PNG
(US9580396, Example 5i)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(cn4)C#N)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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US Patent
44n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291129
PNG
(US9580396, Example 2u)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OC(F)F)cn4)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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AffyNet 
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PC sid
UniChem
US Patent
44n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291127
PNG
(US9580396, Example 2s)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnsn4)cc23)CS1(=O)=O |r|
PDB

UniProtKB/SwissProt

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US Patent
46n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291113
PNG
(US9580396, Example 2e)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC sid
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US Patent
49n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164048
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)
Show SMILES CC(NC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(s1)-c1cccs1)c1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C30H31N3O4S3/c1-19(20-11-13-21(14-12-20)23-6-2-3-10-28(23)40(31,36)37)33-30(35)25-8-4-7-24(25)29(34)32-18-22-15-16-27(39-22)26-9-5-17-38-26/h2-3,5-6,9-17,19,24-25H,4,7-8,18H2,1H3,(H,32,34)(H,33,35)(H2,31,36,37)/t19?,24-,25-/m0/s1
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50n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291111
PNG
(US9580396, Example 2c)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(cn4)[N+]#[C-])cc23)CS1(=O)=O |r|
PDB

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51n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291130
PNG
(US9580396, Example 2v)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)CS1(=O)=O |r|
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MMDB

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52n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291148
PNG
(US9580396, Example 5k)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O |r|
PDB
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54n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291159
PNG
(US9580396, Example 5v)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(cn4)C(F)(F)F)cc23)CS1(=O)=O |r|
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55n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291141
PNG
(US9580396, Example 5d)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)CS1(=O)=O |r|
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55n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291157
PNG
(US9580396, Example 5t)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnsn4)cc23)CS1(=O)=O |r|
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56n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291134
PNG
(US9580396, Example 4a)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O |r|
PDB
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58n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291132
PNG
(US9580396, Example 3a)
Show SMILES CN1C(=N)N[C@@]2(COCc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O |r|
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58n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291109
PNG
(US9580396, Example 2a)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(OCF)cn4)cc23)CS1(=O)=O |r|
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59n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291140
PNG
(US9580396, Example 5c)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OC(F)F)cn4)cc23)CS1(=O)=O |r|
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59n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50164043
PNG
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1
Show InChI InChI=1S/C29H29N3O4S3/c30-39(35,36)27-9-2-1-5-22(27)20-12-10-19(11-13-20)17-31-28(33)23-6-3-7-24(23)29(34)32-18-21-14-15-26(38-21)25-8-4-16-37-25/h1-2,4-5,8-16,23-24H,3,6-7,17-18H2,(H,31,33)(H,32,34)(H2,30,35,36)/t23-,24-/m0/s1
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60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)


Bioorg Med Chem Lett 15: 1901-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291135
PNG
(US9580396, Example 4b)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc2CCC[C@]3(CS(=O)(=O)N(C)C(=N)N3)c2c1 |r|
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67n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM290697
PNG
(US9580396, Example 1a)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(Cl)cn4)cc23)CS1(=O)=O |r|
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70n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291115
PNG
(US9580396, Example 2g)
Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc23)CS1(=O)=O |r|
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70n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291150
PNG
(US9580396, Example 5m)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc23)CS1(=O)=O |r|
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72n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM291149
PNG
(US9580396, Example 5l)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O |r|
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77n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM291144
PNG
(US9580396, Example 5g)
Show SMILES CN1C(=N)N[C@@]2(CCCc3ccc(NC(=O)c4ccc(OCF)cn4)cc23)CS1(=O)=O |r|
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77n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9580396 (2017)


BindingDB Entry DOI: 10.7270/Q29K4D9S
More data for this
Ligand-Target Pair
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