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BDBM50006614 CHEMBL3235482

InChI string: InChI=1S/C19H19FN2O2S/c20-13-1-4-18-17(11-13)16-3-2-15(12-19(16)25(18,23)24)22-10-9-21-7-5-14(22)6-8-21/h1-4,11-12,14H,5-10H2

SMILES: Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2

InChI Key: InChIKey=RCCDDPHPJBBTOH-UHFFFAOYSA-N

Data: 8 KI

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 8 hits for monomerid = 50006614   
Target
(Institution)
LigandTarget
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


(Rattus norvegicus (Rat))
BDBM50006614
PNG
(CHEMBL3235482)
Show SMILES Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2
Show InChI InChI=1S/C19H19FN2O2S/c20-13-1-4-18-17(11-13)16-3-2-15(12-19(16)25(18,23)24)22-10-9-21-7-5-14(22)6-8-21/h1-4,11-12,14H,5-10H2
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.30n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis


J Med Chem 56: 7574-89 (2013)

More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM50006614
PNG
(CHEMBL3235482)
Show SMILES Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2
Show InChI InChI=1S/C19H19FN2O2S/c20-13-1-4-18-17(11-13)16-3-2-15(12-19(16)25(18,23)24)22-10-9-21-7-5-14(22)6-8-21/h1-4,11-12,14H,5-10H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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PC sid
UniChem

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Article
PubMed
505n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in HEK293 cells


J Med Chem 56: 7574-89 (2013)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50006614
PNG
(CHEMBL3235482)
Show SMILES Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2
Show InChI InChI=1S/C19H19FN2O2S/c20-13-1-4-18-17(11-13)16-3-2-15(12-19(16)25(18,23)24)22-10-9-21-7-5-14(22)6-8-21/h1-4,11-12,14H,5-10H2
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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Article
PubMed
885n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analys...


J Med Chem 56: 7574-89 (2013)

More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha2/beta2


(Homo sapiens (Human))
BDBM50006614
PNG
(CHEMBL3235482)
Show SMILES Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2
Show InChI InChI=1S/C19H19FN2O2S/c20-13-1-4-18-17(11-13)16-3-2-15(12-19(16)25(18,23)24)22-10-9-21-7-5-14(22)6-8-21/h1-4,11-12,14H,5-10H2
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha2beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analys...


J Med Chem 56: 7574-89 (2013)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit


(Homo sapiens (Human)-HUMAN)
BDBM50006614
PNG
(CHEMBL3235482)
Show SMILES Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2
Show InChI InChI=1S/C19H19FN2O2S/c20-13-1-4-18-17(11-13)16-3-2-15(12-19(16)25(18,23)24)22-10-9-21-7-5-14(22)6-8-21/h1-4,11-12,14H,5-10H2
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha3beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analys...


J Med Chem 56: 7574-89 (2013)

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


(HUMAN-Homo sapiens (human))
BDBM50006614
PNG
(CHEMBL3235482)
Show SMILES Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2
Show InChI InChI=1S/C19H19FN2O2S/c20-13-1-4-18-17(11-13)16-3-2-15(12-19(16)25(18,23)24)22-10-9-21-7-5-14(22)6-8-21/h1-4,11-12,14H,5-10H2
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
3.00E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analys...


J Med Chem 56: 7574-89 (2013)

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


(HUMAN)
BDBM50006614
PNG
(CHEMBL3235482)
Show SMILES Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2
Show InChI InChI=1S/C19H19FN2O2S/c20-13-1-4-18-17(11-13)16-3-2-15(12-19(16)25(18,23)24)22-10-9-21-7-5-14(22)6-8-21/h1-4,11-12,14H,5-10H2
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
5.00E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha3beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analys...


J Med Chem 56: 7574-89 (2013)

More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha2/beta4


(Homo sapiens (Human)-HUMAN)
BDBM50006614
PNG
(CHEMBL3235482)
Show SMILES Fc1ccc2c(c1)-c1ccc(cc1S2(=O)=O)N1CCN2CCC1CC2
Show InChI InChI=1S/C19H19FN2O2S/c20-13-1-4-18-17(11-13)16-3-2-15(12-19(16)25(18,23)24)22-10-9-21-7-5-14(22)6-8-21/h1-4,11-12,14H,5-10H2
PDB

KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
8.00E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha2beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analys...


J Med Chem 56: 7574-89 (2013)

More data for this
Ligand-Target Pair