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Compile Data Set for Download or QSAR

Found 949 hits with Last Name = 'joshi' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50125967
PNG
(CHEMBL3627846)
Show SMILES Cc1ccc2c(c1)nc(CCN1C(=O)c3ccccc3C1=O)n(-c1ccc3n(C)ncc3c1)c2=O
Show InChI InChI=1S/C27H21N5O3/c1-16-7-9-21-22(13-16)29-24(11-12-31-25(33)19-5-3-4-6-20(19)26(31)34)32(27(21)35)18-8-10-23-17(14-18)15-28-30(23)2/h3-10,13-15H,11-12H2,1-2H3
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0.0250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM135600
PNG
(US8846000, 1-16)
Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(c3C2=O)-c2ccncc2)nc2ccccc2c1=O
Show InChI InChI=1S/C30H22N4O4/c1-38-21-11-9-20(10-12-21)34-26(32-25-8-3-2-5-23(25)29(34)36)15-18-33-28(35)24-7-4-6-22(27(24)30(33)37)19-13-16-31-17-14-19/h2-14,16-17H,15,18H2,1H3
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0.0720n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM135614
PNG
(US8846000, D-7)
Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC(C)C)c3C2=O)nc2ccccc2c1=O
Show InChI InChI=1S/C28H25N3O5/c1-17(2)36-23-10-6-8-21-25(23)28(34)30(26(21)32)16-15-24-29-22-9-5-4-7-20(22)27(33)31(24)18-11-13-19(35-3)14-12-18/h4-14,17H,15-16H2,1-3H3
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0.150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM135595
PNG
(US8846000, 1-11)
Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC(C)C)c3C2=O)nc2ncccc2c1=O
Show InChI InChI=1S/C27H24N4O5/c1-16(2)36-21-8-4-6-19-23(21)27(34)30(25(19)32)15-13-22-29-24-20(7-5-14-28-24)26(33)31(22)17-9-11-18(35-3)12-10-17/h4-12,14,16H,13,15H2,1-3H3
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0.370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
Angiotensin type II receptor


(Sus scrofa)
BDBM50156173
PNG
((1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-...)
Show SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to pig AT2 receptor


Bioorg Med Chem Lett 24: 476-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.040
BindingDB Entry DOI: 10.7270/Q2B859KQ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353151
PNG
(CHEMBL1829323)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCSc2cc(Cl)ccc12 |r,wU:11.14,wD:8.7,(10.22,-17.24,;8.89,-16.47,;8.89,-14.93,;7.56,-17.23,;6.77,-18.56,;8.31,-18.56,;6.22,-16.46,;4.89,-17.23,;3.56,-16.46,;3.56,-14.92,;2.22,-14.14,;.89,-14.92,;.89,-16.46,;2.22,-17.22,;-.45,-14.14,;-1.77,-14.92,;-1.77,-16.46,;-3.11,-14.15,;-4.44,-14.92,;-4.44,-16.47,;-5.78,-17.23,;-7.11,-16.46,;-7.11,-14.93,;-8.45,-14.16,;-8.45,-12.62,;-9.78,-11.85,;-7.12,-11.85,;-5.78,-12.61,;-5.77,-14.16,)|
Show InChI InChI=1S/C20H30ClN3O3S2/c1-14(2)29(26,27)22-12-15-3-6-17(7-4-15)23-20(25)13-24-9-10-28-19-11-16(21)5-8-18(19)24/h5,8,11,14-15,17,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)/t15-,17-
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0.600n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50244036
PNG
(Beta-CCT | CHEMBL509197 | tert-butyl 9H-pyrido[3,4...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)13-8-11-10-6-4-5-7-12(10)18-14(11)9-17-13/h4-9,18H,1-3H3
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0.720n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353150
PNG
(CHEMBL1829322)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1C(=O)CSc2cc(Cl)ccc12 |r,wU:11.14,wD:8.7,(33.09,-9.17,;31.76,-8.4,;31.76,-6.86,;30.43,-9.16,;29.65,-10.49,;31.19,-10.49,;29.1,-8.39,;27.76,-9.16,;26.43,-8.39,;26.43,-6.84,;25.09,-6.06,;23.76,-6.84,;23.76,-8.38,;25.09,-9.15,;22.43,-6.07,;21.1,-6.85,;21.1,-8.39,;19.77,-6.08,;18.43,-6.85,;18.43,-8.39,;19.76,-9.16,;17.09,-9.16,;15.76,-8.39,;15.76,-6.86,;14.42,-6.09,;14.43,-4.54,;13.09,-3.78,;15.76,-3.78,;17.09,-4.54,;17.1,-6.09,)|
Show InChI InChI=1S/C20H28ClN3O4S2/c1-13(2)30(27,28)22-10-14-3-6-16(7-4-14)23-19(25)11-24-17-8-5-15(21)9-18(17)29-12-20(24)26/h5,8-9,13-14,16,22H,3-4,6-7,10-12H2,1-2H3,(H,23,25)/t14-,16-
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0.800n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353154
PNG
(CHEMBL1829326)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCCc2cc(Cl)ccc12 |r,wU:11.14,wD:8.7,(32.58,-25.11,;31.25,-24.34,;31.25,-22.8,;29.92,-25.11,;29.13,-26.43,;30.67,-26.43,;28.59,-24.34,;27.25,-25.1,;25.92,-24.33,;25.92,-22.79,;24.58,-22.01,;23.25,-22.79,;23.25,-24.33,;24.58,-25.09,;21.92,-22.02,;20.59,-22.79,;20.59,-24.33,;19.25,-22.02,;17.92,-22.8,;17.92,-24.34,;16.58,-25.1,;15.25,-24.33,;15.25,-22.8,;13.91,-22.03,;13.91,-20.49,;12.58,-19.72,;15.24,-19.72,;16.58,-20.48,;16.59,-22.03,)|
Show InChI InChI=1S/C21H32ClN3O3S/c1-15(2)29(27,28)23-13-16-5-8-19(9-6-16)24-21(26)14-25-11-3-4-17-12-18(22)7-10-20(17)25/h7,10,12,15-16,19,23H,3-6,8-9,11,13-14H2,1-2H3,(H,24,26)/t16-,19-
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0.900n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329657
PNG
(6-Ethynl-9H-beta-carboline-3-carboxylic acid t-but...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C
Show InChI InChI=1S/C18H16N2O2/c1-5-11-6-7-14-12(8-11)13-9-15(19-10-16(13)20-14)17(21)22-18(2,3)4/h1,6-10,20H,2-4H3
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0.972n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353148
PNG
(CHEMBL1829320)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1C(=O)COc2cc(Cl)ccc12 |r,wU:11.14,wD:8.7,(10,-2.04,;8.67,-1.27,;8.67,.27,;7.34,-2.03,;6.55,-3.36,;8.09,-3.36,;6.01,-1.26,;4.67,-2.02,;3.34,-1.25,;3.34,.29,;2,1.07,;.67,.29,;.67,-1.25,;2,-2.02,;-.66,1.06,;-1.99,.28,;-1.99,-1.26,;-3.33,1.06,;-4.66,.28,;-4.66,-1.26,;-3.33,-2.03,;-6,-2.03,;-7.33,-1.26,;-7.33,.27,;-8.67,1.04,;-8.67,2.59,;-10,3.35,;-7.34,3.36,;-6,2.6,;-5.99,1.05,)|
Show InChI InChI=1S/C20H28ClN3O5S/c1-13(2)30(27,28)22-10-14-3-6-16(7-4-14)23-19(25)11-24-17-8-5-15(21)9-18(17)29-12-20(24)26/h5,8-9,13-14,16,22H,3-4,6-7,10-12H2,1-2H3,(H,23,25)/t14-,16-
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1n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50126108
PNG
(CHEMBL3627840)
Show SMILES CCOc1cccc2C(=O)N(CCc3nc4ccccc4c(=O)n3-c3ccc(OC)cc3)C(=O)c12
Show InChI InChI=1S/C27H23N3O5/c1-3-35-22-10-6-8-20-24(22)27(33)29(25(20)31)16-15-23-28-21-9-5-4-7-19(21)26(32)30(23)17-11-13-18(34-2)14-12-17/h4-14H,3,15-16H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50244035
PNG
(Beta CCE | CHEMBL454606 | cid_105078 | ethyl 9H-py...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
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1.20n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329639
PNG
(CHEMBL1270540 | tert-butyl 6-fluoro-9H-pyrido[3,4-...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc21
Show InChI InChI=1S/C16H15FN2O2/c1-16(2,3)21-15(20)13-7-11-10-6-9(17)4-5-12(10)19-14(11)8-18-13/h4-8,19H,1-3H3
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1.62n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353152
PNG
(CHEMBL1829324)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCS(=O)(=O)c2cc(Cl)ccc12 |r,wU:11.14,wD:8.7,(34.58,-17.57,;33.25,-16.8,;33.25,-15.26,;31.92,-17.56,;31.13,-18.89,;32.67,-18.89,;30.58,-16.79,;29.25,-17.56,;27.91,-16.79,;27.92,-15.25,;26.58,-14.47,;25.25,-15.25,;25.25,-16.79,;26.58,-17.55,;23.92,-14.47,;22.59,-15.25,;22.59,-16.79,;21.25,-14.48,;19.92,-15.25,;19.92,-16.8,;18.58,-17.56,;17.25,-16.79,;15.76,-16.38,;16.48,-18.12,;17.25,-15.26,;15.91,-14.49,;15.92,-12.95,;14.58,-12.18,;17.25,-12.18,;18.58,-12.94,;18.59,-14.49,)|
Show InChI InChI=1S/C20H30ClN3O5S2/c1-14(2)31(28,29)22-12-15-3-6-17(7-4-15)23-20(25)13-24-9-10-30(26,27)19-11-16(21)5-8-18(19)24/h5,8,11,14-15,17,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)/t15-,17-
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1.80n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50126110
PNG
(CHEMBL3627843)
Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(-c4nccs4)c3C2=O)nc2ccccc2c1=O
Show InChI InChI=1S/C28H20N4O4S/c1-36-18-11-9-17(10-12-18)32-23(30-22-8-3-2-5-19(22)27(32)34)13-15-31-26(33)21-7-4-6-20(24(21)28(31)35)25-29-14-16-37-25/h2-12,14,16H,13,15H2,1H3
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50398008
PNG
(CHEMBL2180426)
Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(OC)c3C2=O)nc2ccccc2c1=O
Show InChI InChI=1S/C26H21N3O5/c1-33-17-12-10-16(11-13-17)29-22(27-20-8-4-3-6-18(20)25(29)31)14-15-28-24(30)19-7-5-9-21(34-2)23(19)26(28)32/h3-13H,14-15H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329635
PNG
(CHEMBL1270443 | tert-butyl 6-phenyl-9H-pyrido[3,4-...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)-c1ccccc1
Show InChI InChI=1S/C22H20N2O2/c1-22(2,3)26-21(25)19-12-17-16-11-15(14-7-5-4-6-8-14)9-10-18(16)24-20(17)13-23-19/h4-13,24H,1-3H3
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2.02n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha2beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329631
PNG
(CHEMBL1270248 | tert-butyl 6-(furan-2-yl)-9H-pyrid...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)-c1ccco1
Show InChI InChI=1S/C20H18N2O3/c1-20(2,3)25-19(23)16-10-14-13-9-12(18-5-4-8-24-18)6-7-15(13)22-17(14)11-21-16/h4-11,22H,1-3H3
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2.40n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329638
PNG
(CHEMBL1270539 | tert-butyl 6-tert-butyl-9H-pyrido[...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C(C)(C)C
Show InChI InChI=1S/C20H24N2O2/c1-19(2,3)12-7-8-15-13(9-12)14-10-16(21-11-17(14)22-15)18(23)24-20(4,5)6/h7-11,22H,1-6H3
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2.78n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329642
PNG
(2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carb...)
Show SMILES FC(F)(F)COC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H9F3N2O2/c15-14(16,17)7-21-13(20)11-5-9-8-3-1-2-4-10(8)19-12(9)6-18-11/h1-6,19H,7H2
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3n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353153
PNG
(CHEMBL1829325)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1C(=O)CCc2cc(Cl)ccc12 |r,wU:11.14,wD:8.7,(10.7,-24.94,;9.37,-24.17,;9.37,-22.63,;8.04,-24.94,;7.25,-26.26,;8.79,-26.26,;6.71,-24.17,;5.37,-24.93,;4.04,-24.16,;4.04,-22.62,;2.7,-21.84,;1.37,-22.62,;1.37,-24.16,;2.7,-24.92,;.03,-21.85,;-1.29,-22.62,;-1.29,-24.16,;-2.63,-21.85,;-3.96,-22.63,;-3.96,-24.17,;-2.63,-24.94,;-5.3,-24.93,;-6.63,-24.17,;-6.63,-22.64,;-7.97,-21.86,;-7.97,-20.32,;-9.3,-19.55,;-6.64,-19.55,;-5.3,-20.31,;-5.3,-21.86,)|
Show InChI InChI=1S/C21H30ClN3O4S/c1-14(2)30(28,29)23-12-15-3-7-18(8-4-15)24-20(26)13-25-19-9-6-17(22)11-16(19)5-10-21(25)27/h6,9,11,14-15,18,23H,3-5,7-8,10,12-13H2,1-2H3,(H,24,26)/t15-,18-
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3.40n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353149
PNG
(CHEMBL1829321)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCOc2cc(Cl)ccc12 |r,wU:11.14,wD:8.7,(10.92,-9.69,;9.59,-8.92,;9.6,-7.38,;8.26,-9.68,;7.48,-11.01,;9.02,-11.01,;6.93,-8.91,;5.59,-9.67,;4.26,-8.9,;4.26,-7.36,;2.92,-6.58,;1.6,-7.36,;1.59,-8.9,;2.92,-9.67,;.26,-6.59,;-1.07,-7.37,;-1.06,-8.91,;-2.4,-6.59,;-3.74,-7.37,;-3.74,-8.91,;-5.07,-9.68,;-6.4,-8.91,;-6.4,-7.38,;-7.74,-6.61,;-7.74,-5.06,;-9.08,-4.3,;-6.41,-4.3,;-5.08,-5.05,;-5.07,-6.61,)|
Show InChI InChI=1S/C20H30ClN3O4S/c1-14(2)29(26,27)22-12-15-3-6-17(7-4-15)23-20(25)13-24-9-10-28-19-11-16(21)5-8-18(19)24/h5,8,11,14-15,17,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)/t15-,17-
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3.5n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329635
PNG
(CHEMBL1270443 | tert-butyl 6-phenyl-9H-pyrido[3,4-...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)-c1ccccc1
Show InChI InChI=1S/C22H20N2O2/c1-22(2,3)26-21(25)19-12-17-16-11-15(14-7-5-4-6-8-14)9-10-18(16)24-20(17)13-23-19/h4-13,24H,1-3H3
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3.63n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329637
PNG
(1-(6-fluoro-9H-pyrido[3,4-b]indol-3-yl)butan-1-one...)
Show SMILES CCCC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc21
Show InChI InChI=1S/C15H13FN2O/c1-2-3-15(19)13-7-11-10-6-9(16)4-5-12(10)18-14(11)8-17-13/h4-8,18H,2-3H2,1H3
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3.70n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329643
PNG
(1,1,1,3,3,3-hexafluoropropan-2-yl 9H-pyrido[3,4-b]...)
Show SMILES FC(F)(F)C(OC(=O)c1cc2c(cn1)[nH]c1ccccc21)C(F)(F)F
Show InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)13(15(19,20)21)25-12(24)10-5-8-7-3-1-2-4-9(7)23-11(8)6-22-10/h1-6,13,23H
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3.99n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353162
PNG
(CHEMBL1829334)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NCCN1CCCc2cc(Cl)ccc12 |r,wU:8.7,wD:11.14,(32.86,-9.09,;31.53,-8.32,;31.54,-6.78,;30.2,-9.08,;29.42,-10.41,;30.96,-10.41,;28.87,-8.31,;27.53,-9.08,;26.2,-8.3,;24.86,-9.07,;23.53,-8.3,;23.54,-6.76,;24.86,-5.98,;26.2,-6.76,;22.2,-5.99,;20.87,-6.76,;19.53,-6,;18.2,-6.77,;18.2,-8.31,;16.87,-9.08,;15.54,-8.31,;15.54,-6.78,;14.2,-6.01,;14.2,-4.46,;12.87,-3.69,;15.53,-3.69,;16.86,-4.46,;16.87,-6.01,)|
Show InChI InChI=1S/C21H34ClN3O2S/c1-16(2)28(26,27)24-15-17-5-8-20(9-6-17)23-11-13-25-12-3-4-18-14-19(22)7-10-21(18)25/h7,10,14,16-17,20,23-24H,3-6,8-9,11-13,15H2,1-2H3/t17-,20-
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4.40n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329663
PNG
(CHEMBL1269816 | ethyl 6-((trimethylsilyl)ethynyl)-...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C[Si](C)(C)C
Show InChI InChI=1S/C19H20N2O2Si/c1-5-23-19(22)17-11-15-14-10-13(8-9-24(2,3)4)6-7-16(14)21-18(15)12-20-17/h6-7,10-12,21H,5H2,1-4H3
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4.40n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329663
PNG
(CHEMBL1269816 | ethyl 6-((trimethylsilyl)ethynyl)-...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C[Si](C)(C)C
Show InChI InChI=1S/C19H20N2O2Si/c1-5-23-19(22)17-11-15-14-10-13(8-9-24(2,3)4)6-7-16(14)21-18(15)12-20-17/h6-7,10-12,21H,5H2,1-4H3
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4.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha2beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329627
PNG
(2,2,2-trifluoroethyl 6-ethynyl-9H-pyrido[3,4-b]ind...)
Show SMILES FC(F)(F)COC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C
Show InChI InChI=1S/C16H9F3N2O2/c1-2-9-3-4-12-10(5-9)11-6-13(20-7-14(11)21-12)15(22)23-8-16(17,18)19/h1,3-7,21H,8H2
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4.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329639
PNG
(CHEMBL1270540 | tert-butyl 6-fluoro-9H-pyrido[3,4-...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc21
Show InChI InChI=1S/C16H15FN2O2/c1-16(2,3)21-15(20)13-7-11-10-6-9(17)4-5-12(10)19-14(11)8-18-13/h4-8,19H,1-3H3
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4.54n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha2beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329639
PNG
(CHEMBL1270540 | tert-butyl 6-fluoro-9H-pyrido[3,4-...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc21
Show InChI InChI=1S/C16H15FN2O2/c1-16(2,3)21-15(20)13-7-11-10-6-9(17)4-5-12(10)19-14(11)8-18-13/h4-8,19H,1-3H3
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4.61n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha5beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329629
PNG
(CHEMBL1269786 | ethyl 6-iodo-9H-pyrido[3,4-b]indol...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc21
Show InChI InChI=1S/C14H11IN2O2/c1-2-19-14(18)12-6-10-9-5-8(15)3-4-11(9)17-13(10)7-16-12/h3-7,17H,2H2,1H3
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4.80n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50244035
PNG
(Beta CCE | CHEMBL454606 | cid_105078 | ethyl 9H-py...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
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4.90n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha2beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50244037
PNG
(3-propoxy-9H-pyrido[3,4-b]indole | CHEMBL499814)
Show SMILES CCCOc1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H14N2O/c1-2-7-17-14-8-11-10-5-3-4-6-12(10)16-13(11)9-15-14/h3-6,8-9,16H,2,7H2,1H3
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5.30n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329663
PNG
(CHEMBL1269816 | ethyl 6-((trimethylsilyl)ethynyl)-...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C[Si](C)(C)C
Show InChI InChI=1S/C19H20N2O2Si/c1-5-23-19(22)17-11-15-14-10-13(8-9-24(2,3)4)6-7-16(14)21-18(15)12-20-17/h6-7,10-12,21H,5H2,1-4H3
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5.58n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha3beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50244035
PNG
(Beta CCE | CHEMBL454606 | cid_105078 | ethyl 9H-py...)
Show SMILES CCOC(=O)c1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
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5.70n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha3beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM135588
PNG
(US8846000, 1-4)
Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(C)c3C2=O)nc2ccccc2c1=O
Show InChI InChI=1S/C26H21N3O4/c1-16-6-5-8-20-23(16)26(32)28(24(20)30)15-14-22-27-21-9-4-3-7-19(21)25(31)29(22)17-10-12-18(33-2)13-11-17/h3-13H,14-15H2,1-2H3
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6.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50126107
PNG
(CHEMBL3627818)
Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3c(C2=O)c(Cl)ccc3Cl)nc2ccccc2c1=O
Show InChI InChI=1S/C25H17Cl2N3O4/c1-34-15-8-6-14(7-9-15)30-20(28-19-5-3-2-4-16(19)23(30)31)12-13-29-24(32)21-17(26)10-11-18(27)22(21)25(29)33/h2-11H,12-13H2,1H3
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6.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50244034
PNG
(3-ethoxy-9H-pyrido[3,4-b]indole | CHEMBL498936)
Show SMILES CCOc1cc2c(cn1)[nH]c1ccccc21
Show InChI InChI=1S/C13H12N2O/c1-2-16-13-7-10-9-5-3-4-6-11(9)15-12(10)8-14-13/h3-8,15H,2H2,1H3
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6.43n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329660
PNG
(6-Trimethylsilanylethynyl-9H-beta-carboline-3-carb...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C#C[Si](C)(C)C
Show InChI InChI=1S/C21H24N2O2Si/c1-21(2,3)25-20(24)18-12-16-15-11-14(9-10-26(4,5)6)7-8-17(15)23-19(16)13-22-18/h7-8,11-13,23H,1-6H3
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6.80n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353143
PNG
(CHEMBL1829315)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCC(C)(C)Sc2ccccc12 |r,wU:11.14,wD:8.7,(11.55,-30.79,;10.2,-30.05,;10.17,-28.51,;8.88,-30.85,;8.1,-32.17,;9.64,-32.17,;7.53,-30.11,;6.22,-30.91,;4.87,-30.17,;4.83,-28.63,;3.48,-27.88,;2.17,-28.69,;2.2,-30.23,;3.55,-30.96,;.82,-27.95,;-.49,-28.76,;-.45,-30.29,;-1.84,-28.02,;-3.16,-28.82,;-3.2,-30.38,;-4.45,-31.31,;-5.96,-30.92,;-5.97,-32.45,;-7.3,-31.67,;-6.59,-29.49,;-5.87,-28.11,;-6.87,-26.93,;-6.36,-25.48,;-4.84,-25.2,;-3.84,-26.36,;-4.35,-27.81,)|
Show InChI InChI=1S/C23H37N3O3S2/c1-17(2)31(28,29)24-15-18-9-11-19(12-10-18)25-22(27)16-26-14-13-23(3,4)30-21-8-6-5-7-20(21)26/h5-8,17-19,24H,9-16H2,1-4H3,(H,25,27)/t18-,19-
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6.90n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329638
PNG
(CHEMBL1270539 | tert-butyl 6-tert-butyl-9H-pyrido[...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C(C)(C)C
Show InChI InChI=1S/C20H24N2O2/c1-19(2,3)12-7-8-15-13(9-12)14-10-16(21-11-17(14)22-15)18(23)24-20(4,5)6/h7-11,22H,1-6H3
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7.49n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha5beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50125995
PNG
(CHEMBL3627816)
Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(Cl)c3C2=O)nc2ccccc2c1=O
Show InChI InChI=1S/C25H18ClN3O4/c1-33-16-11-9-15(10-12-16)29-21(27-20-8-3-2-5-17(20)24(29)31)13-14-28-23(30)18-6-4-7-19(26)22(18)25(28)32/h2-12H,13-14H2,1H3
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7.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329654
PNG
((S)-sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate...)
Show SMILES CC[C@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc21 |r|
Show InChI InChI=1S/C16H16N2O2/c1-3-10(2)20-16(19)14-8-12-11-6-4-5-7-13(11)18-15(12)9-17-14/h4-10,18H,3H2,1-2H3/t10-/m0/s1
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7.70n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha1beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329643
PNG
(1,1,1,3,3,3-hexafluoropropan-2-yl 9H-pyrido[3,4-b]...)
Show SMILES FC(F)(F)C(OC(=O)c1cc2c(cn1)[nH]c1ccccc21)C(F)(F)F
Show InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)13(15(19,20)21)25-12(24)10-5-8-7-3-1-2-4-9(7)23-11(8)6-22-10/h1-6,13,23H
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8n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha2beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50126109
PNG
(CHEMBL3627842)
Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(Br)c3C2=O)nc2ccccc2c1=O
Show InChI InChI=1S/C25H18BrN3O4/c1-33-16-11-9-15(10-12-16)29-21(27-20-8-3-2-5-17(20)24(29)31)13-14-28-23(30)18-6-4-7-19(26)22(18)25(28)32/h2-12H,13-14H2,1H3
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8.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353147
PNG
(CHEMBL1829319)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1C(=O)COc2cc(F)ccc12 |r,wU:11.14,wD:8.7,(10.22,-.38,;8.88,.4,;8.89,1.94,;7.55,-.37,;6.77,-1.7,;8.31,-1.7,;6.22,.4,;4.88,-.36,;3.55,.41,;3.55,1.95,;2.22,2.73,;.89,1.95,;.89,.41,;2.21,-.36,;-.45,2.72,;-1.78,1.95,;-1.78,.41,;-3.11,2.71,;-4.45,1.94,;-4.45,.4,;-3.12,-.37,;-5.78,-.37,;-7.11,.4,;-7.11,1.93,;-8.45,2.7,;-8.45,4.25,;-9.78,5.02,;-7.12,5.02,;-5.79,4.25,;-5.78,2.7,)|
Show InChI InChI=1S/C20H28FN3O5S/c1-13(2)30(27,28)22-10-14-3-6-16(7-4-14)23-19(25)11-24-17-8-5-15(21)9-18(17)29-12-20(24)26/h5,8-9,13-14,16,22H,3-4,6-7,10-12H2,1-2H3,(H,23,25)/t14-,16-
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8.40n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50329638
PNG
(CHEMBL1270539 | tert-butyl 6-tert-butyl-9H-pyrido[...)
Show SMILES CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(cc21)C(C)(C)C
Show InChI InChI=1S/C20H24N2O2/c1-19(2,3)12-7-8-15-13(9-12)14-10-16(21-11-17(14)22-15)18(23)24-20(4,5)6/h7-11,22H,1-6H3
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8.93n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from human recombinant GABAA alpha2beta3gamma2 receptor expressed in HEK cells by liquid scintillation counting


Bioorg Med Chem 18: 7548-64 (2010)


Article DOI: 10.1016/j.bmc.2010.08.049
BindingDB Entry DOI: 10.7270/Q2G1613B
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353160
PNG
(CHEMBL1829332)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NCCN1CCOc2cc(ccc12)C(F)(F)F |r,wU:8.7,wD:11.14,(32.37,-.82,;31.04,-.05,;31.04,1.49,;29.7,-.81,;28.92,-2.14,;30.46,-2.14,;28.37,-.04,;27.03,-.81,;25.7,-.04,;24.36,-.8,;23.04,-.03,;23.04,1.51,;24.37,2.28,;25.7,1.51,;21.7,2.28,;20.37,1.5,;19.04,2.27,;17.7,1.5,;17.7,-.04,;16.37,-.81,;15.04,-.04,;15.04,1.49,;13.7,2.26,;13.7,3.8,;15.03,4.57,;16.37,3.81,;16.37,2.26,;12.37,4.57,;12.37,6.11,;11.03,3.8,;11.03,5.34,)|
Show InChI InChI=1S/C21H32F3N3O3S/c1-15(2)31(28,29)26-14-16-3-6-18(7-4-16)25-9-10-27-11-12-30-20-13-17(21(22,23)24)5-8-19(20)27/h5,8,13,15-16,18,25-26H,3-4,6-7,9-12,14H2,1-2H3/t16-,18-
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9.20n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting


Bioorg Med Chem Lett 21: 5573-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.078
BindingDB Entry DOI: 10.7270/Q2TQ61X3
More data for this
Ligand-Target Pair
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