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BDBM50232608 CHEMBL4071766

SMILES: Cc1cccc(c1)-c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1

InChI Key:

Data: 1 IC50  4 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 5 hits for monomerid = 50232608   
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))
BDBM50232608
PNG
(CHEMBL4071766)
Show SMILES Cc1cccc(c1)-c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:15.25,t:13,TLB:23:15:19.18:21.22,THB:14:15:19.18:21.22,(60.25,-21.45,;59.49,-22.79,;60.27,-24.13,;59.49,-25.47,;57.95,-25.47,;57.18,-24.13,;57.95,-22.8,;55.65,-24.13,;54.88,-25.47,;53.34,-25.47,;52.58,-24.13,;51.04,-24.13,;50.27,-25.46,;50.89,-26.87,;49.75,-27.9,;48.42,-27.13,;48.4,-28.54,;46.24,-28.01,;46.25,-26.21,;46.81,-24.93,;46.89,-26.46,;45.49,-27.21,;45.17,-28.77,;48.74,-25.62,;53.34,-22.8,;54.88,-22.79,)|
PDB

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PC sid
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n/an/an/an/a>1.00E+5n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)

More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon


(Homo sapiens (Human))
BDBM50232608
PNG
(CHEMBL4071766)
Show SMILES Cc1cccc(c1)-c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:15.25,t:13,TLB:23:15:19.18:21.22,THB:14:15:19.18:21.22,(60.25,-21.45,;59.49,-22.79,;60.27,-24.13,;59.49,-25.47,;57.95,-25.47,;57.18,-24.13,;57.95,-22.8,;55.65,-24.13,;54.88,-25.47,;53.34,-25.47,;52.58,-24.13,;51.04,-24.13,;50.27,-25.46,;50.89,-26.87,;49.75,-27.9,;48.42,-27.13,;48.4,-28.54,;46.24,-28.01,;46.25,-26.21,;46.81,-24.93,;46.89,-26.46,;45.49,-27.21,;45.17,-28.77,;48.74,-25.62,;53.34,-22.8,;54.88,-22.79,)|
PDB
MMDB

NCI pathway
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KEGG

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antibodypedia
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n/an/an/an/a>1.00E+5n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50232608
PNG
(CHEMBL4071766)
Show SMILES Cc1cccc(c1)-c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:15.25,t:13,TLB:23:15:19.18:21.22,THB:14:15:19.18:21.22,(60.25,-21.45,;59.49,-22.79,;60.27,-24.13,;59.49,-25.47,;57.95,-25.47,;57.18,-24.13,;57.95,-22.8,;55.65,-24.13,;54.88,-25.47,;53.34,-25.47,;52.58,-24.13,;51.04,-24.13,;50.27,-25.46,;50.89,-26.87,;49.75,-27.9,;48.42,-27.13,;48.4,-28.54,;46.24,-28.01,;46.25,-26.21,;46.81,-24.93,;46.89,-26.46,;45.49,-27.21,;45.17,-28.77,;48.74,-25.62,;53.34,-22.8,;54.88,-22.79,)|
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n/an/a 4.40E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50232608
PNG
(CHEMBL4071766)
Show SMILES Cc1cccc(c1)-c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:15.25,t:13,TLB:23:15:19.18:21.22,THB:14:15:19.18:21.22,(60.25,-21.45,;59.49,-22.79,;60.27,-24.13,;59.49,-25.47,;57.95,-25.47,;57.18,-24.13,;57.95,-22.8,;55.65,-24.13,;54.88,-25.47,;53.34,-25.47,;52.58,-24.13,;51.04,-24.13,;50.27,-25.46,;50.89,-26.87,;49.75,-27.9,;48.42,-27.13,;48.4,-28.54,;46.24,-28.01,;46.25,-26.21,;46.81,-24.93,;46.89,-26.46,;45.49,-27.21,;45.17,-28.77,;48.74,-25.62,;53.34,-22.8,;54.88,-22.79,)|
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 120n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50232608
PNG
(CHEMBL4071766)
Show SMILES Cc1cccc(c1)-c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1 |r,wU:15.25,t:13,TLB:23:15:19.18:21.22,THB:14:15:19.18:21.22,(60.25,-21.45,;59.49,-22.79,;60.27,-24.13,;59.49,-25.47,;57.95,-25.47,;57.18,-24.13,;57.95,-22.8,;55.65,-24.13,;54.88,-25.47,;53.34,-25.47,;52.58,-24.13,;51.04,-24.13,;50.27,-25.46,;50.89,-26.87,;49.75,-27.9,;48.42,-27.13,;48.4,-28.54,;46.24,-28.01,;46.25,-26.21,;46.81,-24.93,;46.89,-26.46,;45.49,-27.21,;45.17,-28.77,;48.74,-25.62,;53.34,-22.8,;54.88,-22.79,)|
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1261-1266 (2017)

More data for this
Ligand-Target Pair