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PubMed code 18472268

Compile data set for download or QSAR
Found 15 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))
BDBM50271820
PNG
(1-(2-iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-iso...)
Show SMILES CN(CCCF)C(=O)c1cc2ccccc2c(n1)-c1ccccc1I
Show InChI InChI=1S/C20H18FIN2O/c1-24(12-6-11-21)20(25)18-13-14-7-2-3-8-15(14)19(23-18)16-9-4-5-10-17(16)22/h2-5,7-10,13H,6,11-12H2,1H3
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0.260n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50271821
PNG
(1-(3-Iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-iso...)
Show SMILES CN(CCCF)C(=O)c1cc2ccccc2c(n1)-c1cccc(I)c1
Show InChI InChI=1S/C20H18FIN2O/c1-24(11-5-10-21)20(25)18-13-14-6-2-3-9-17(14)19(23-18)15-7-4-8-16(22)12-15/h2-4,6-9,12-13H,5,10-11H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

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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PubMed
28.8n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22040
PNG
(4 -chlorodiazepam | 4' Cl-diazepam | 7-chloro-...)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
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34n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50271822
PNG
(1-(4-Iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-iso...)
Show SMILES CN(CCCF)C(=O)c1cc2ccccc2c(n1)-c1ccc(I)cc1
Show InChI InChI=1S/C20H18FIN2O/c1-24(12-4-11-21)20(25)18-13-15-5-2-3-6-17(15)19(23-18)14-7-9-16(22)10-8-14/h2-3,5-10,13H,4,11-12H2,1H3
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63.1n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50271873
PNG
(1-(2-Iodophenyl)-N-methyl-N-(2-fluoroethyl)-3-isoq...)
Show SMILES CN(CCF)C(=O)c1cc2ccccc2c(n1)-c1ccccc1I
Show InChI InChI=1S/C19H16FIN2O/c1-23(11-10-20)19(24)17-12-13-6-2-3-7-14(13)18(22-17)15-8-4-5-9-16(15)21/h2-9,12H,10-11H2,1H3
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421n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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PubMed
574n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50271820
PNG
(1-(2-iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-iso...)
Show SMILES CN(CCCF)C(=O)c1cc2ccccc2c(n1)-c1ccccc1I
Show InChI InChI=1S/C20H18FIN2O/c1-24(12-6-11-21)20(25)18-13-14-7-2-3-8-15(14)19(23-18)16-9-4-5-10-17(16)22/h2-5,7-10,13H,6,11-12H2,1H3
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n/an/a 0.280n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50271821
PNG
(1-(3-Iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-iso...)
Show SMILES CN(CCCF)C(=O)c1cc2ccccc2c(n1)-c1cccc(I)c1
Show InChI InChI=1S/C20H18FIN2O/c1-24(11-5-10-21)20(25)18-13-14-6-2-3-9-17(14)19(23-18)15-7-4-8-16(22)12-15/h2-4,6-9,12-13H,5,10-11H2,1H3
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n/an/a 1.40n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50271822
PNG
(1-(4-Iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-iso...)
Show SMILES CN(CCCF)C(=O)c1cc2ccccc2c(n1)-c1ccc(I)cc1
Show InChI InChI=1S/C20H18FIN2O/c1-24(12-4-11-21)20(25)18-13-15-5-2-3-6-17(15)19(23-18)14-7-9-16(22)10-8-14/h2-3,5-10,13H,4,11-12H2,1H3
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n/an/a 66.5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50271873
PNG
(1-(2-Iodophenyl)-N-methyl-N-(2-fluoroethyl)-3-isoq...)
Show SMILES CN(CCF)C(=O)c1cc2ccccc2c(n1)-c1ccccc1I
Show InChI InChI=1S/C19H16FIN2O/c1-23(11-10-20)19(24)17-12-13-6-2-3-7-14(13)18(22-17)15-8-4-5-9-16(15)21/h2-9,12H,10-11H2,1H3
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n/an/a 445n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
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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n/an/an/a 2n/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Binding affinity to human PBR


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50045877
PNG
(2-(2-(4-fluorophenyl)-1H-indol-3-yl)-N,N-dihexylac...)
Show SMILES CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)-c1ccc(F)cc1
Show InChI InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3
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n/an/an/a 4n/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Binding affinity to human PBR


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM22040
PNG
(4 -chlorodiazepam | 4' Cl-diazepam | 7-chloro-...)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
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n/an/an/a 6n/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Binding affinity to human PBR


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50255226
PNG
((7-chloro-N,N,5-trimethyl-4-oxo-3-phenyl-3,5-dihyd...)
Show SMILES CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2n(C)c3cc(Cl)ccc3c12
Show InChI InChI=1S/C21H19ClN4O2/c1-24(2)18(27)12-16-19-15-10-9-13(22)11-17(15)25(3)20(19)21(28)26(23-16)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
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n/an/an/a 3.5n/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Binding affinity to human PBR


Bioorg Med Chem 16: 6145-55 (2008)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%