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PubMed code 20727749

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50327234
PNG
(2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...)
Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3
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1.10n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50327236
PNG
(2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...)
Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3
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1.40n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50327238
PNG
(2-[2-(4'-Methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a...)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C21H26N4O2/c1-6-24(7-2)19(26)13-18-20(16-8-10-17(27-5)11-9-16)23-25-15(4)12-14(3)22-21(18)25/h8-12H,6-7,13H2,1-5H3
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4.70n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50327235
PNG
(2-[5,7-Dimethyl-2-(4-(prop-2-yn-1-yloxy)phenyl)pyr...)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C23H26N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h1,9-12,14H,7-8,13,15H2,2-5H3
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4.80n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50327237
PNG
(2-[2-(4'-Ethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]...)
Show SMILES CCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C22H28N4O2/c1-6-25(7-2)20(27)14-19-21(17-9-11-18(12-10-17)28-8-3)24-26-16(5)13-15(4)23-22(19)26/h9-13H,6-8,14H2,1-5H3
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5.70n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50243007
PNG
(2-(2-(4-(2-Fluoroethoxy)phenyl)-5,7-dimethylpyrazo...)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3
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7n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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9.30n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50327234
PNG
(2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...)
Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3
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1.57E+3n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of 5-HT1B receptor


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50327234
PNG
(2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...)
Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3
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8.36E+3n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2B receptor


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50327236
PNG
(2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...)
Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of delta opioid receptor


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50327236
PNG
(2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...)
Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Alpha-1B adrenergic receptor


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50327237
PNG
(2-[2-(4'-Ethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]...)
Show SMILES CCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C22H28N4O2/c1-6-25(7-2)20(27)14-19-21(17-9-11-18(12-10-17)28-8-3)24-26-16(5)13-15(4)23-22(19)26/h9-13H,6-8,14H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of 5-HT1B receptor


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50327236
PNG
(2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...)
Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of 5-HT1B receptor


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50327234
PNG
(2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...)
Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of kappa opioid receptor


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50327236
PNG
(2-[5,7-Dimethyl-2-(4'-propoxyphenyl)pyrazolo[1,5-a...)
Show SMILES CCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C23H30N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h9-12,14H,6-8,13,15H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of kappa opioid receptor


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50327235
PNG
(2-[5,7-Dimethyl-2-(4-(prop-2-yn-1-yloxy)phenyl)pyr...)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(OCC#C)cc1
Show InChI InChI=1S/C23H26N4O2/c1-6-13-29-19-11-9-18(10-12-19)22-20(15-21(28)26(7-2)8-3)23-24-16(4)14-17(5)27(23)25-22/h1,9-12,14H,7-8,13,15H2,2-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of 5-HT1B receptor


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50327234
PNG
(2-[2-(4'-Butoxy1phenyl)-5,7-dimethylpyrazolo[1,5-a...)
Show SMILES CCCCOc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(CC)CC
Show InChI InChI=1S/C24H32N4O2/c1-6-9-14-30-20-12-10-19(11-13-20)23-21(16-22(29)27(7-2)8-3)24-25-17(4)15-18(5)28(24)26-23/h10-13,15H,6-9,14,16H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of delta opioid receptor


Bioorg Med Chem Lett 20: 5799-802 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.135
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%