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BDBM50428080 CHEMBL2323571::US9303017, (S)-22, YL-1-231

SMILES: Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF

InChI Key: InChIKey=JFPXLNSBLNDHFH-HNNXBMFYSA-N

Data: 10 KI  5 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 15 hits for monomerid = 50428080   
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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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4.20 -10.6n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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5.10 -10.5n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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8.70 -10.2n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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230 -8.41n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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3.00E+3 -7.00n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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2.40E+4 -5.85n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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1.30E+5 -4.92n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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1.50E+5 -4.85n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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1.50E+5 -4.85n/an/an/an/an/a7.44



Georgetown University; Duke University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Epibatidine from rat alpha7 nACHR expressed in HEK293 cell membranes membranes by liquid scintillation counting analysis


J Med Chem 56: 3000-11 (2013)


Article DOI: 10.1021/jm4000374
BindingDB Entry DOI: 10.7270/Q21Z45R1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2...


J Med Chem 56: 3000-11 (2013)


Article DOI: 10.1021/jm4000374
BindingDB Entry DOI: 10.7270/Q21Z45R1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Georgetown University; Duke University

US Patent


Assay Description
IC50(10′): The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β...


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Georgetown University; Duke University

US Patent


Assay Description
IC50(10′): The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β...


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Rattus norvegicus (Rat))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Georgetown University; Duke University

US Patent


Assay Description
IC50(10′): The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β...


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50428080
PNG
(CHEMBL2323571 | US9303017, (S)-22, YL-1-231)
Show SMILES Cc1ncc(cc1OC[C@@H]1CCN1)C#CCCCCF |r|
Show InChI InChI=1S/C16H21FN2O/c1-13-16(20-12-15-7-9-18-15)10-14(11-19-13)6-4-2-3-5-8-17/h10-11,15,18H,2-3,5,7-9,12H2,1H3/t15-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Georgetown University; Duke University

US Patent


Assay Description
IC50(10′): The functional properties of the ligands were determined by 86Rb+ efflux assays in cells expressing α3β4 and α4β...


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair