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PubMed code 18067245

Compile data set for download or QSAR
Found 11 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))
BDBM50122293
PNG
(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
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0.0726n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50229593
PNG
(CHEMBL253596 | N-acetyl-N-(2-methoxycarbonylbenzyl...)
Show SMILES COC(=O)c1ccccc1CN(C(C)=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C23H21NO4/c1-17(25)24(16-18-10-6-7-13-20(18)23(26)27-2)21-14-8-9-15-22(21)28-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3
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0.0978n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50122293
PNG
(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
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0.242n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in human mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50229594
PNG
(CHEMBL253597 | N-(2-methoxybenzyl)-N-(4-phenoxypyr...)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
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0.680n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50229596
PNG
(1-(2-chlorophenyl)-N-methyl-N-[(1S)-1-methylpropyl...)
Show SMILES CC[C@H](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/t14-/m0/s1
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0.730n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
GABA A receptor alpha-6/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50229594
PNG
(CHEMBL253597 | N-(2-methoxybenzyl)-N-(4-phenoxypyr...)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
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>1n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to GABA alpha-6-beta-2-gamma-2 receptor


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-1/gamma-2 subunit


(Homo sapiens (Human))
BDBM50229594
PNG
(CHEMBL253597 | N-(2-methoxybenzyl)-N-(4-phenoxypyr...)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
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>1n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to GABA alpha-1-beta-1-gamma-2 receptor


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50229593
PNG
(CHEMBL253596 | N-acetyl-N-(2-methoxycarbonylbenzyl...)
Show SMILES COC(=O)c1ccccc1CN(C(C)=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C23H21NO4/c1-17(25)24(16-18-10-6-7-13-20(18)23(26)27-2)21-14-8-9-15-22(21)28-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3
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1.40n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in human mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50229594
PNG
(CHEMBL253597 | N-(2-methoxybenzyl)-N-(4-phenoxypyr...)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
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2.5n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in human mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50229596
PNG
(1-(2-chlorophenyl)-N-methyl-N-[(1S)-1-methylpropyl...)
Show SMILES CC[C@H](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/t14-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to PBR in human mitochondrial tissue


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50229594
PNG
(CHEMBL253597 | N-(2-methoxybenzyl)-N-(4-phenoxypyr...)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
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22n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


J Med Chem 51: 17-30 (2008)


Article DOI: 10.1021/jm0707370
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%