new BindingDB logo
myBDB logout

BDBM50162232 3,5-dimethyl-1H-1-pyrazolyl[6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yloxy]methane::CHEMBL362282

SMILES: Cc1cc(C)n(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1

InChI Key: InChIKey=JOHKRJNYKDHTID-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 = 50162232   
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))
BDBM50162232
PNG
(3,5-dimethyl-1H-1-pyrazolyl[6-phenyl-4,5,7,8-tetra...)
Show SMILES Cc1cc(C)n(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(5.02,-2.5,;3.48,-2.33,;2.71,-1,;1.2,-1.33,;1.2,.21,;1.05,-2.85,;-.3,-3.62,;-1.63,-2.85,;-1.63,-1.33,;-.3,-.56,;-.3,.98,;.87,2.05,;.23,3.41,;-1.3,3.26,;-1.63,1.77,;-2.96,.98,;-4.29,1.66,;-5.62,.98,;-5.62,-.56,;-4.29,-1.33,;-5.22,.21,;-3.66,.21,;-2.96,-.56,;2.39,1.77,;3.38,2.91,;4.88,2.61,;5.39,1.14,;4.37,-.01,;2.87,.3,;2.46,-3.46,)|
Show InChI InChI=1S/C23H24N6O/c1-14-12-15(2)28(26-14)13-30-23-20-17-10-8-16(9-11-17)19(20)22-25-24-21(29(22)27-23)18-6-4-3-5-7-18/h3-7,12,16-17H,8-11,13H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.260n/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))
BDBM50162232
PNG
(3,5-dimethyl-1H-1-pyrazolyl[6-phenyl-4,5,7,8-tetra...)
Show SMILES Cc1cc(C)n(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(5.02,-2.5,;3.48,-2.33,;2.71,-1,;1.2,-1.33,;1.2,.21,;1.05,-2.85,;-.3,-3.62,;-1.63,-2.85,;-1.63,-1.33,;-.3,-.56,;-.3,.98,;.87,2.05,;.23,3.41,;-1.3,3.26,;-1.63,1.77,;-2.96,.98,;-4.29,1.66,;-5.62,.98,;-5.62,-.56,;-4.29,-1.33,;-5.22,.21,;-3.66,.21,;-2.96,-.56,;2.39,1.77,;3.38,2.91,;4.88,2.61,;5.39,1.14,;4.37,-.01,;2.87,.3,;2.46,-3.46,)|
Show InChI InChI=1S/C23H24N6O/c1-14-12-15(2)28(26-14)13-30-23-20-17-10-8-16(9-11-17)19(20)22-25-24-21(29(22)27-23)18-6-4-3-5-7-18/h3-7,12,16-17H,8-11,13H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.30n/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))
BDBM50162232
PNG
(3,5-dimethyl-1H-1-pyrazolyl[6-phenyl-4,5,7,8-tetra...)
Show SMILES Cc1cc(C)n(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(5.02,-2.5,;3.48,-2.33,;2.71,-1,;1.2,-1.33,;1.2,.21,;1.05,-2.85,;-.3,-3.62,;-1.63,-2.85,;-1.63,-1.33,;-.3,-.56,;-.3,.98,;.87,2.05,;.23,3.41,;-1.3,3.26,;-1.63,1.77,;-2.96,.98,;-4.29,1.66,;-5.62,.98,;-5.62,-.56,;-4.29,-1.33,;-5.22,.21,;-3.66,.21,;-2.96,-.56,;2.39,1.77,;3.38,2.91,;4.88,2.61,;5.39,1.14,;4.37,-.01,;2.87,.3,;2.46,-3.46,)|
Show InChI InChI=1S/C23H24N6O/c1-14-12-15(2)28(26-14)13-30-23-20-17-10-8-16(9-11-17)19(20)22-25-24-21(29(22)27-23)18-6-4-3-5-7-18/h3-7,12,16-17H,8-11,13H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
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))
BDBM50162232
PNG
(3,5-dimethyl-1H-1-pyrazolyl[6-phenyl-4,5,7,8-tetra...)
Show SMILES Cc1cc(C)n(COc2nn3c(nnc3c3C4CCC(CC4)c23)-c2ccccc2)n1 |(5.02,-2.5,;3.48,-2.33,;2.71,-1,;1.2,-1.33,;1.2,.21,;1.05,-2.85,;-.3,-3.62,;-1.63,-2.85,;-1.63,-1.33,;-.3,-.56,;-.3,.98,;.87,2.05,;.23,3.41,;-1.3,3.26,;-1.63,1.77,;-2.96,.98,;-4.29,1.66,;-5.62,.98,;-5.62,-.56,;-4.29,-1.33,;-5.22,.21,;-3.66,.21,;-2.96,-.56,;2.39,1.77,;3.38,2.91,;4.88,2.61,;5.39,1.14,;4.37,-.01,;2.87,.3,;2.46,-3.46,)|
Show InChI InChI=1S/C23H24N6O/c1-14-12-15(2)28(26-14)13-30-23-20-17-10-8-16(9-11-17)19(20)22-25-24-21(29(22)27-23)18-6-4-3-5-7-18/h3-7,12,16-17H,8-11,13H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
23n/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