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BDBM50179849 2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-a]pyrimidin-7-yl)propan-2-ol::2-[3-(4-fluoro-3-pyridin-3-yl-phenyl)imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol::CHEMBL201472

SMILES: CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1

InChI Key: InChIKey=GFQMHVYMEKXHDT-UHFFFAOYSA-N

Data: 13 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 13 hits for monomerid = 50179849   
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))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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0.520n/an/an/an/an/an/an/an/a



Merck, Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2


Bioorg Med Chem Lett 16: 1582-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.027
BindingDB Entry DOI: 10.7270/Q25B022B
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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0.530n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2 expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 1477-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.044
BindingDB Entry DOI: 10.7270/Q2NC60SW
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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0.530n/an/an/an/an/an/an/an/a



Merck Sharp Laboratory

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells


J Med Chem 49: 35-8 (2006)


Article DOI: 10.1021/jm051065l
BindingDB Entry DOI: 10.7270/Q21R6RBC
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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0.850n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha1 receptor plus beta3gamma2 expressed in L(tk-) cells


J Med Chem 49: 1235-8 (2006)


Article DOI: 10.1021/jm051200u
BindingDB Entry DOI: 10.7270/Q2H41R04
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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PubMed
0.850n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells


Bioorg Med Chem Lett 16: 1477-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.044
BindingDB Entry DOI: 10.7270/Q2NC60SW
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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0.850n/an/an/an/an/an/an/an/a



Merck Sharp Laboratory

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells


J Med Chem 49: 35-8 (2006)


Article DOI: 10.1021/jm051065l
BindingDB Entry DOI: 10.7270/Q21R6RBC
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Merck, Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2


Bioorg Med Chem Lett 16: 1582-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.027
BindingDB Entry DOI: 10.7270/Q25B022B
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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3.70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta3gamma2 expressed in mouse L(tk-) cells


Bioorg Med Chem Lett 16: 1477-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.044
BindingDB Entry DOI: 10.7270/Q2NC60SW
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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3.70n/an/an/an/an/an/an/an/a



Merck Sharp Laboratory

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells


J Med Chem 49: 35-8 (2006)


Article DOI: 10.1021/jm051065l
BindingDB Entry DOI: 10.7270/Q21R6RBC
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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4n/an/an/an/an/an/an/an/a



Merck, Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2


Bioorg Med Chem Lett 16: 1582-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.027
BindingDB Entry DOI: 10.7270/Q25B022B
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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4n/an/an/an/an/an/an/an/a



Merck Sharp Laboratory

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells


J Med Chem 49: 35-8 (2006)


Article DOI: 10.1021/jm051065l
BindingDB Entry DOI: 10.7270/Q21R6RBC
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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4n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2 expressed in L(tk-) cells


Bioorg Med Chem Lett 16: 1477-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.044
BindingDB Entry DOI: 10.7270/Q2NC60SW
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179849
PNG
(2-(3-(4-fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-...)
Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C20H17FN4O/c1-20(2,26)18-7-9-25-17(12-23-19(25)24-18)13-5-6-16(21)15(10-13)14-4-3-8-22-11-14/h3-12,26H,1-2H3
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta3gamma2 expressed in L(tk-) cells


J Med Chem 49: 1235-8 (2006)


Article DOI: 10.1021/jm051200u
BindingDB Entry DOI: 10.7270/Q2H41R04
More data for this
Ligand-Target Pair