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BDBM50120794 2-(2-Fluoro-phenyl)-8-thiophen-2-ylmethyl-6,7,8,9-tetrahydro-5H-1,3a,5,8-tetraaza-cyclopenta[a]naphthalen-4-one::CHEMBL147364

SMILES: Fc1ccccc1-c1cn2c(n1)c1CN(Cc3cccs3)CCc1[nH]c2=O

InChI Key: InChIKey=OPACNJRYYGOHET-UHFFFAOYSA-N

Data: 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 4 hits for monomerid = 50120794   
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
GABA A receptor alpha-3/beta-2/gamma-2


(HUMAN)
BDBM50120794
PNG
(2-(2-Fluoro-phenyl)-8-thiophen-2-ylmethyl-6,7,8,9-...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(Cc3cccs3)CCc1[nH]c2=O
Show InChI InChI=1S/C20H17FN4OS/c21-16-6-2-1-5-14(16)18-12-25-19(22-18)15-11-24(10-13-4-3-9-27-13)8-7-17(15)23-20(25)26/h1-6,9,12H,7-8,10-11H2,(H,23,26)
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PubMed
n/an/an/an/a 367n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3


Citation and Details
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


(Homo sapiens (Human))
BDBM50120794
PNG
(2-(2-Fluoro-phenyl)-8-thiophen-2-ylmethyl-6,7,8,9-...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(Cc3cccs3)CCc1[nH]c2=O
Show InChI InChI=1S/C20H17FN4OS/c21-16-6-2-1-5-14(16)18-12-25-19(22-18)15-11-24(10-13-4-3-9-27-13)8-7-17(15)23-20(25)26/h1-6,9,12H,7-8,10-11H2,(H,23,26)
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PubMed
n/an/an/an/a 375n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-2/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50120794
PNG
(2-(2-Fluoro-phenyl)-8-thiophen-2-ylmethyl-6,7,8,9-...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(Cc3cccs3)CCc1[nH]c2=O
Show InChI InChI=1S/C20H17FN4OS/c21-16-6-2-1-5-14(16)18-12-25-19(22-18)15-11-24(10-13-4-3-9-27-13)8-7-17(15)23-20(25)26/h1-6,9,12H,7-8,10-11H2,(H,23,26)
PDB

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PC cid
PC sid
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PubMed
n/an/an/an/a 67n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2


Citation and Details
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50120794
PNG
(2-(2-Fluoro-phenyl)-8-thiophen-2-ylmethyl-6,7,8,9-...)
Show SMILES Fc1ccccc1-c1cn2c(n1)c1CN(Cc3cccs3)CCc1[nH]c2=O
Show InChI InChI=1S/C20H17FN4OS/c21-16-6-2-1-5-14(16)18-12-25-19(22-18)15-11-24(10-13-4-3-9-27-13)8-7-17(15)23-20(25)26/h1-6,9,12H,7-8,10-11H2,(H,23,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Patents


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PubMed
n/an/an/an/a 107n/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1


Citation and Details
More data for this
Ligand-Target Pair