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BDBM50399818 CHEMBL1257896

SMILES: O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1

InChI Key: InChIKey=AGUPFDFSGDERMK-RBUKOAKNSA-N

Data: 4 KI  1 Kd  1 EC50

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 6 hits for monomerid = 50399818   
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 subunit alpha-7


(Homo sapiens (Human))
BDBM50399818
PNG
(CHEMBL1257896)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(23.13,-6.85,;23.15,-5.31,;21.83,-4.52,;20.48,-5.27,;19.01,-4.63,;17.66,-5.24,;17.38,-6.63,;18.75,-6,;18.5,-4.09,;18.94,-2.99,;20.29,-6.65,;21.05,-7.99,;20.26,-9.32,;18.72,-9.3,;17.94,-10.63,;18.7,-11.97,;20.25,-11.98,;21.03,-10.65,;24.49,-4.55,;25.81,-5.34,;27.16,-4.59,;27.18,-3.05,;25.84,-2.26,;24.51,-3.02,)|
Show InChI InChI=1S/C20H23N3O/c24-20(17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
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61.7n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50399818
PNG
(CHEMBL1257896)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(23.13,-6.85,;23.15,-5.31,;21.83,-4.52,;20.48,-5.27,;19.01,-4.63,;17.66,-5.24,;17.38,-6.63,;18.75,-6,;18.5,-4.09,;18.94,-2.99,;20.29,-6.65,;21.05,-7.99,;20.26,-9.32,;18.72,-9.3,;17.94,-10.63,;18.7,-11.97,;20.25,-11.98,;21.03,-10.65,;24.49,-4.55,;25.81,-5.34,;27.16,-4.59,;27.18,-3.05,;25.84,-2.26,;24.51,-3.02,)|
Show InChI InChI=1S/C20H23N3O/c24-20(17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
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97n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50399818
PNG
(CHEMBL1257896)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(23.13,-6.85,;23.15,-5.31,;21.83,-4.52,;20.48,-5.27,;19.01,-4.63,;17.66,-5.24,;17.38,-6.63,;18.75,-6,;18.5,-4.09,;18.94,-2.99,;20.29,-6.65,;21.05,-7.99,;20.26,-9.32,;18.72,-9.3,;17.94,-10.63,;18.7,-11.97,;20.25,-11.98,;21.03,-10.65,;24.49,-4.55,;25.81,-5.34,;27.16,-4.59,;27.18,-3.05,;25.84,-2.26,;24.51,-3.02,)|
Show InChI InChI=1S/C20H23N3O/c24-20(17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
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240n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50399818
PNG
(CHEMBL1257896)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(23.13,-6.85,;23.15,-5.31,;21.83,-4.52,;20.48,-5.27,;19.01,-4.63,;17.66,-5.24,;17.38,-6.63,;18.75,-6,;18.5,-4.09,;18.94,-2.99,;20.29,-6.65,;21.05,-7.99,;20.26,-9.32,;18.72,-9.3,;17.94,-10.63,;18.7,-11.97,;20.25,-11.98,;21.03,-10.65,;24.49,-4.55,;25.81,-5.34,;27.16,-4.59,;27.18,-3.05,;25.84,-2.26,;24.51,-3.02,)|
Show InChI InChI=1S/C20H23N3O/c24-20(17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50399818
PNG
(CHEMBL1257896)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(23.13,-6.85,;23.15,-5.31,;21.83,-4.52,;20.48,-5.27,;19.01,-4.63,;17.66,-5.24,;17.38,-6.63,;18.75,-6,;18.5,-4.09,;18.94,-2.99,;20.29,-6.65,;21.05,-7.99,;20.26,-9.32,;18.72,-9.3,;17.94,-10.63,;18.7,-11.97,;20.25,-11.98,;21.03,-10.65,;24.49,-4.55,;25.81,-5.34,;27.16,-4.59,;27.18,-3.05,;25.84,-2.26,;24.51,-3.02,)|
Show InChI InChI=1S/C20H23N3O/c24-20(17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
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n/an/an/a 219n/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50399818
PNG
(CHEMBL1257896)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(23.13,-6.85,;23.15,-5.31,;21.83,-4.52,;20.48,-5.27,;19.01,-4.63,;17.66,-5.24,;17.38,-6.63,;18.75,-6,;18.5,-4.09,;18.94,-2.99,;20.29,-6.65,;21.05,-7.99,;20.26,-9.32,;18.72,-9.3,;17.94,-10.63,;18.7,-11.97,;20.25,-11.98,;21.03,-10.65,;24.49,-4.55,;25.81,-5.34,;27.16,-4.59,;27.18,-3.05,;25.84,-2.26,;24.51,-3.02,)|
Show InChI InChI=1S/C20H23N3O/c24-20(17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
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n/an/an/an/a 1.10E+3n/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair