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BDBM50399780 CHEMBL2179874

SMILES: Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1

InChI Key: InChIKey=DMBSWJMVDSGAIT-WMLDXEAASA-N

Data: 2 KI  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 3 hits for monomerid = 50399780   
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))
BDBM50399780
PNG
(CHEMBL2179874)
Show SMILES Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(34.89,-18.91,;33.35,-18.9,;32.45,-17.65,;30.99,-18.12,;30.98,-19.66,;32.44,-20.14,;29.83,-20.69,;29.83,-22.23,;28.5,-19.92,;27.16,-20.68,;25.83,-19.9,;24.51,-20.68,;24.51,-22.22,;25.83,-22.98,;25.05,-21.65,;26.43,-21.15,;27.16,-22.22,;28.5,-22.99,;28.49,-24.53,;27.16,-25.3,;27.15,-26.84,;28.49,-27.61,;29.83,-26.83,;29.82,-25.3,)|
Show InChI InChI=1S/C18H20IN3OS/c19-16-4-3-15(24-16)18(23)21-17-13-5-8-22(9-6-13)14(17)10-12-2-1-7-20-11-12/h1-4,7,11,13-14,17H,5-6,8-10H2,(H,21,23)/t14-,17+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.510n/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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50399780
PNG
(CHEMBL2179874)
Show SMILES Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(34.89,-18.91,;33.35,-18.9,;32.45,-17.65,;30.99,-18.12,;30.98,-19.66,;32.44,-20.14,;29.83,-20.69,;29.83,-22.23,;28.5,-19.92,;27.16,-20.68,;25.83,-19.9,;24.51,-20.68,;24.51,-22.22,;25.83,-22.98,;25.05,-21.65,;26.43,-21.15,;27.16,-22.22,;28.5,-22.99,;28.49,-24.53,;27.16,-25.3,;27.15,-26.84,;28.49,-27.61,;29.83,-26.83,;29.82,-25.3,)|
Show InChI InChI=1S/C18H20IN3OS/c19-16-4-3-15(24-16)18(23)21-17-13-5-8-22(9-6-13)14(17)10-12-2-1-7-20-11-12/h1-4,7,11,13-14,17H,5-6,8-10H2,(H,21,23)/t14-,17+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
200n/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
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50399780
PNG
(CHEMBL2179874)
Show SMILES Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(34.89,-18.91,;33.35,-18.9,;32.45,-17.65,;30.99,-18.12,;30.98,-19.66,;32.44,-20.14,;29.83,-20.69,;29.83,-22.23,;28.5,-19.92,;27.16,-20.68,;25.83,-19.9,;24.51,-20.68,;24.51,-22.22,;25.83,-22.98,;25.05,-21.65,;26.43,-21.15,;27.16,-22.22,;28.5,-22.99,;28.49,-24.53,;27.16,-25.3,;27.15,-26.84,;28.49,-27.61,;29.83,-26.83,;29.82,-25.3,)|
Show InChI InChI=1S/C18H20IN3OS/c19-16-4-3-15(24-16)18(23)21-17-13-5-8-22(9-6-13)14(17)10-12-2-1-7-20-11-12/h1-4,7,11,13-14,17H,5-6,8-10H2,(H,21,23)/t14-,17+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1n/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