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BDBM50162179 1-isoquinolyl 6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl ether::CHEMBL178783

SMILES: C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1nccc2ccccc12

InChI Key: InChIKey=SSJXJXJUHUAOQL-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50162179   
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))
BDBM50162179
PNG
(1-isoquinolyl 6-phenyl-4,5,7,8-tetraazatetracyclo[...)
Show SMILES C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1nccc2ccccc12 |(-.09,-2.02,;-1.42,-1.25,;-1.42,.3,;-.11,1.07,;-.11,2.61,;1.08,3.69,;.44,5.04,;-1.09,4.9,;-1.42,3.38,;-2.75,2.61,;-4.11,3.3,;-3.45,1.84,;-5.04,1.84,;-4.08,.3,;-5.42,1.07,;-5.42,2.61,;-2.75,1.07,;2.58,3.38,;3.59,4.55,;5.11,4.25,;5.61,2.77,;4.59,1.63,;3.07,1.93,;-.09,-3.54,;-1.42,-4.31,;-1.42,-5.83,;-.09,-6.6,;1.25,-5.83,;2.57,-6.58,;3.89,-5.81,;3.87,-4.29,;2.56,-3.54,;1.22,-4.31,)|
Show InChI InChI=1S/C27H23N5O/c1-2-7-20(8-3-1)25-29-30-26-23-18-10-12-19(13-11-18)24(23)27(31-32(25)26)33-16-22-21-9-5-4-6-17(21)14-15-28-22/h1-9,14-15,18-19H,10-13,16H2
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Article
PubMed
0.690n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162179
PNG
(1-isoquinolyl 6-phenyl-4,5,7,8-tetraazatetracyclo[...)
Show SMILES C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1nccc2ccccc12 |(-.09,-2.02,;-1.42,-1.25,;-1.42,.3,;-.11,1.07,;-.11,2.61,;1.08,3.69,;.44,5.04,;-1.09,4.9,;-1.42,3.38,;-2.75,2.61,;-4.11,3.3,;-3.45,1.84,;-5.04,1.84,;-4.08,.3,;-5.42,1.07,;-5.42,2.61,;-2.75,1.07,;2.58,3.38,;3.59,4.55,;5.11,4.25,;5.61,2.77,;4.59,1.63,;3.07,1.93,;-.09,-3.54,;-1.42,-4.31,;-1.42,-5.83,;-.09,-6.6,;1.25,-5.83,;2.57,-6.58,;3.89,-5.81,;3.87,-4.29,;2.56,-3.54,;1.22,-4.31,)|
Show InChI InChI=1S/C27H23N5O/c1-2-7-20(8-3-1)25-29-30-26-23-18-10-12-19(13-11-18)24(23)27(31-32(25)26)33-16-22-21-9-5-4-6-17(21)14-15-28-22/h1-9,14-15,18-19H,10-13,16H2
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Article
PubMed
4.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162179
PNG
(1-isoquinolyl 6-phenyl-4,5,7,8-tetraazatetracyclo[...)
Show SMILES C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1nccc2ccccc12 |(-.09,-2.02,;-1.42,-1.25,;-1.42,.3,;-.11,1.07,;-.11,2.61,;1.08,3.69,;.44,5.04,;-1.09,4.9,;-1.42,3.38,;-2.75,2.61,;-4.11,3.3,;-3.45,1.84,;-5.04,1.84,;-4.08,.3,;-5.42,1.07,;-5.42,2.61,;-2.75,1.07,;2.58,3.38,;3.59,4.55,;5.11,4.25,;5.61,2.77,;4.59,1.63,;3.07,1.93,;-.09,-3.54,;-1.42,-4.31,;-1.42,-5.83,;-.09,-6.6,;1.25,-5.83,;2.57,-6.58,;3.89,-5.81,;3.87,-4.29,;2.56,-3.54,;1.22,-4.31,)|
Show InChI InChI=1S/C27H23N5O/c1-2-7-20(8-3-1)25-29-30-26-23-18-10-12-19(13-11-18)24(23)27(31-32(25)26)33-16-22-21-9-5-4-6-17(21)14-15-28-22/h1-9,14-15,18-19H,10-13,16H2
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antibodypedia
antibodypedia
antibodypedia
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PC sid
UniChem

Patents

Article
PubMed
7.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric acid A receptor alpha2-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50162179
PNG
(1-isoquinolyl 6-phenyl-4,5,7,8-tetraazatetracyclo[...)
Show SMILES C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1nccc2ccccc12 |(-.09,-2.02,;-1.42,-1.25,;-1.42,.3,;-.11,1.07,;-.11,2.61,;1.08,3.69,;.44,5.04,;-1.09,4.9,;-1.42,3.38,;-2.75,2.61,;-4.11,3.3,;-3.45,1.84,;-5.04,1.84,;-4.08,.3,;-5.42,1.07,;-5.42,2.61,;-2.75,1.07,;2.58,3.38,;3.59,4.55,;5.11,4.25,;5.61,2.77,;4.59,1.63,;3.07,1.93,;-.09,-3.54,;-1.42,-4.31,;-1.42,-5.83,;-.09,-6.6,;1.25,-5.83,;2.57,-6.58,;3.89,-5.81,;3.87,-4.29,;2.56,-3.54,;1.22,-4.31,)|
Show InChI InChI=1S/C27H23N5O/c1-2-7-20(8-3-1)25-29-30-26-23-18-10-12-19(13-11-18)24(23)27(31-32(25)26)33-16-22-21-9-5-4-6-17(21)14-15-28-22/h1-9,14-15,18-19H,10-13,16H2
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
29n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha1-beta3-gamma2 subtype expressed in L (tk-) cells


J Med Chem 48: 1367-83 (2005)


Article DOI: 10.1021/jm040883v
BindingDB Entry DOI: 10.7270/Q2ZW1KD2
More data for this
Ligand-Target Pair