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BDBM50067429 8-Methoxy-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-triaza-benzo[e]azulene-3-carboxylic acid tert-butyl ester::CHEMBL133049

SMILES: COc1ccc-2c(c1)C(=O)N(C)Cc1c(ncn-21)C(=O)OC(C)(C)C

InChI Key: InChIKey=QNLKJSGZMGMFBW-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 = 50067429   
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 receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067429
PNG
(8-Methoxy-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES COc1ccc-2c(c1)C(=O)N(C)Cc1c(ncn-21)C(=O)OC(C)(C)C
Show InChI InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)15-14-9-20(4)16(22)12-8-11(24-5)6-7-13(12)21(14)10-19-15/h6-8,10H,9H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

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PC sid
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0.290n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-5-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067429
PNG
(8-Methoxy-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES COc1ccc-2c(c1)C(=O)N(C)Cc1c(ncn-21)C(=O)OC(C)(C)C
Show InChI InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)15-14-9-20(4)16(22)12-8-11(24-5)6-7-13(12)21(14)10-19-15/h6-8,10H,9H2,1-5H3
PDB

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0.290n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for Gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2


J Med Chem 41: 4130-42 (1998)


Article DOI: 10.1021/jm980317y
BindingDB Entry DOI: 10.7270/Q2W37VFJ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067429
PNG
(8-Methoxy-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES COc1ccc-2c(c1)C(=O)N(C)Cc1c(ncn-21)C(=O)OC(C)(C)C
Show InChI InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)15-14-9-20(4)16(22)12-8-11(24-5)6-7-13(12)21(14)10-19-15/h6-8,10H,9H2,1-5H3
PDB

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6.70n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity against alpha1-beta3-gamma2 GABAA/BzR receptor subtype.


J Med Chem 41: 4130-42 (1998)


Article DOI: 10.1021/jm980317y
BindingDB Entry DOI: 10.7270/Q2W37VFJ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067429
PNG
(8-Methoxy-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES COc1ccc-2c(c1)C(=O)N(C)Cc1c(ncn-21)C(=O)OC(C)(C)C
Show InChI InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)15-14-9-20(4)16(22)12-8-11(24-5)6-7-13(12)21(14)10-19-15/h6-8,10H,9H2,1-5H3
PDB

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6.70n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-1-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067429
PNG
(8-Methoxy-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES COc1ccc-2c(c1)C(=O)N(C)Cc1c(ncn-21)C(=O)OC(C)(C)C
Show InChI InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)15-14-9-20(4)16(22)12-8-11(24-5)6-7-13(12)21(14)10-19-15/h6-8,10H,9H2,1-5H3
PDB

UniProtKB/SwissProt

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7.40n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity against alpha3-beta3-gamma2 GABAA/BzR receptor subtype.


J Med Chem 41: 4130-42 (1998)


Article DOI: 10.1021/jm980317y
BindingDB Entry DOI: 10.7270/Q2W37VFJ
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067429
PNG
(8-Methoxy-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES COc1ccc-2c(c1)C(=O)N(C)Cc1c(ncn-21)C(=O)OC(C)(C)C
Show InChI InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)15-14-9-20(4)16(22)12-8-11(24-5)6-7-13(12)21(14)10-19-15/h6-8,10H,9H2,1-5H3
PDB

UniProtKB/SwissProt

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7.40n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-3-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
GABA receptor alpha-6/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067429
PNG
(8-Methoxy-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES COc1ccc-2c(c1)C(=O)N(C)Cc1c(ncn-21)C(=O)OC(C)(C)C
Show InChI InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)15-14-9-20(4)16(22)12-8-11(24-5)6-7-13(12)21(14)10-19-15/h6-8,10H,9H2,1-5H3
PDB

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8.30n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-6-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
GABA receptor alpha-6/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50067429
PNG
(8-Methoxy-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-tr...)
Show SMILES COc1ccc-2c(c1)C(=O)N(C)Cc1c(ncn-21)C(=O)OC(C)(C)C
Show InChI InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)15-14-9-20(4)16(22)12-8-11(24-5)6-7-13(12)21(14)10-19-15/h6-8,10H,9H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
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CHEMBL
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PC sid
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Article
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8.30n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity against Gamma-aminobutyric-acid A receptor alpha6-beta3-gamma2


J Med Chem 41: 4130-42 (1998)


Article DOI: 10.1021/jm980317y
BindingDB Entry DOI: 10.7270/Q2W37VFJ
More data for this
Ligand-Target Pair