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BDBM50232605 CHEMBL4077222

SMILES: Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1

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 = 50232605   
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))
BDBM50232605
PNG
(CHEMBL4077222)
Show SMILES Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(59.32,-34.01,;57.78,-34.01,;57.01,-35.35,;55.47,-35.35,;54.7,-34.01,;53.16,-34.01,;52.39,-35.34,;53.01,-36.75,;51.87,-37.78,;50.53,-37.01,;50.52,-38.42,;48.35,-37.89,;48.36,-36.08,;48.93,-34.81,;49,-36.34,;47.61,-37.09,;47.28,-38.65,;50.85,-35.5,;55.47,-32.67,;57,-32.67,)|
PDB

UniProtKB/SwissProt

antibodypedia
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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
Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon


(Homo sapiens (Human))
BDBM50232605
PNG
(CHEMBL4077222)
Show SMILES Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(59.32,-34.01,;57.78,-34.01,;57.01,-35.35,;55.47,-35.35,;54.7,-34.01,;53.16,-34.01,;52.39,-35.34,;53.01,-36.75,;51.87,-37.78,;50.53,-37.01,;50.52,-38.42,;48.35,-37.89,;48.36,-36.08,;48.93,-34.81,;49,-36.34,;47.61,-37.09,;47.28,-38.65,;50.85,-35.5,;55.47,-32.67,;57,-32.67,)|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
antibodypedia
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50232605
PNG
(CHEMBL4077222)
Show SMILES Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(59.32,-34.01,;57.78,-34.01,;57.01,-35.35,;55.47,-35.35,;54.7,-34.01,;53.16,-34.01,;52.39,-35.34,;53.01,-36.75,;51.87,-37.78,;50.53,-37.01,;50.52,-38.42,;48.35,-37.89,;48.36,-36.08,;48.93,-34.81,;49,-36.34,;47.61,-37.09,;47.28,-38.65,;50.85,-35.5,;55.47,-32.67,;57,-32.67,)|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
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n/an/a 350n/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))
BDBM50232605
PNG
(CHEMBL4077222)
Show SMILES Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(59.32,-34.01,;57.78,-34.01,;57.01,-35.35,;55.47,-35.35,;54.7,-34.01,;53.16,-34.01,;52.39,-35.34,;53.01,-36.75,;51.87,-37.78,;50.53,-37.01,;50.52,-38.42,;48.35,-37.89,;48.36,-36.08,;48.93,-34.81,;49,-36.34,;47.61,-37.09,;47.28,-38.65,;50.85,-35.5,;55.47,-32.67,;57,-32.67,)|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 33n/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))
BDBM50232605
PNG
(CHEMBL4077222)
Show SMILES Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1 |r,wU:9.18,t:6,TLB:17:9:13.12:15.16,THB:8:9:13.12:15.16,(59.32,-34.01,;57.78,-34.01,;57.01,-35.35,;55.47,-35.35,;54.7,-34.01,;53.16,-34.01,;52.39,-35.34,;53.01,-36.75,;51.87,-37.78,;50.53,-37.01,;50.52,-38.42,;48.35,-37.89,;48.36,-36.08,;48.93,-34.81,;49,-36.34,;47.61,-37.09,;47.28,-38.65,;50.85,-35.5,;55.47,-32.67,;57,-32.67,)|
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