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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50042779   
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))
BDBM50430877
PNG
(CHEMBL2336480)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(CC)cc(CC)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C23H30N4O2/c1-6-17-14-18(7-2)27-23(24-17)20(15-21(28)26(8-3)9-4)22(25-27)16-10-12-19(29-5)13-11-16/h10-14H,6-9,15H2,1-5H3
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0.180n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430878
PNG
(CHEMBL2336474)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(CC)cc(CC)nc12)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C24H31FN4O2/c1-5-18-15-19(6-2)29-24(26-18)21(16-22(30)28(7-3)8-4)23(27-29)17-9-11-20(12-10-17)31-14-13-25/h9-12,15H,5-8,13-14,16H2,1-4H3
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0.270n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
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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9.70n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
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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12n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430876
PNG
(CHEMBL2336473)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)c(Cl)c(C)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C21H25ClN4O2/c1-6-25(7-2)18(27)12-17-20(15-8-10-16(28-5)11-9-15)24-26-14(4)19(22)13(3)23-21(17)26/h8-11H,6-7,12H2,1-5H3
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55n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430887
PNG
(CHEMBL2336479)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)c(Cl)c(C)nc12)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C22H26ClFN4O2/c1-5-27(6-2)19(29)13-18-21(16-7-9-17(10-8-16)30-12-11-24)26-28-15(4)20(23)14(3)25-22(18)28/h7-10H,5-6,11-13H2,1-4H3
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68n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430886
PNG
(CHEMBL2336476)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)c(C)c(C)nc12)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C23H29FN4O2/c1-6-27(7-2)21(29)14-20-22(18-8-10-19(11-9-18)30-13-12-24)26-28-17(5)15(3)16(4)25-23(20)28/h8-11H,6-7,12-14H2,1-5H3
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83n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430885
PNG
(CHEMBL2336482)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)c(C)c(C)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C22H28N4O2/c1-7-25(8-2)20(27)13-19-21(17-9-11-18(28-6)12-10-17)24-26-16(5)14(3)15(4)23-22(19)26/h9-12H,7-8,13H2,1-6H3
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94n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430884
PNG
(CHEMBL2336483)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)c(CC)c(C)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C23H30N4O2/c1-7-19-15(4)24-23-20(14-21(28)26(8-2)9-3)22(25-27(23)16(19)5)17-10-12-18(29-6)13-11-17/h10-13H,7-9,14H2,1-6H3
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157n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430883
PNG
(CHEMBL2336484)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)c(CC(C)=O)c(C)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C24H30N4O3/c1-7-27(8-2)22(30)14-21-23(18-9-11-19(31-6)12-10-18)26-28-17(5)20(13-15(3)29)16(4)25-24(21)28/h9-12H,7-8,13-14H2,1-6H3
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201n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430882
PNG
(CHEMBL2336478)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)c(CC(C)=O)c(C)nc12)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C25H31FN4O3/c1-6-29(7-2)23(32)15-22-24(19-8-10-20(11-9-19)33-13-12-26)28-30-18(5)21(14-16(3)31)17(4)27-25(22)30/h8-11H,6-7,12-15H2,1-5H3
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252n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430881
PNG
(CHEMBL2336477)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(C)c(CC)c(C)nc12)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C24H31FN4O2/c1-6-20-16(4)26-24-21(15-22(30)28(7-2)8-3)23(27-29(24)17(20)5)18-9-11-19(12-10-18)31-14-13-25/h9-12H,6-8,13-15H2,1-5H3
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277n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430879
PNG
(CHEMBL2336475)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(cc(nc12)C(C)C)C(C)C)-c1ccc(OCCF)cc1
Show InChI InChI=1S/C26H35FN4O2/c1-7-30(8-2)24(32)15-21-25(19-9-11-20(12-10-19)33-14-13-27)29-31-23(18(5)6)16-22(17(3)4)28-26(21)31/h9-12,16-18H,7-8,13-15H2,1-6H3
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>500n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50430880
PNG
(CHEMBL2336481)
Show SMILES CCN(CC)C(=O)Cc1c(nn2c(cc(nc12)C(C)C)C(C)C)-c1ccc(OC)cc1
Show InChI InChI=1S/C25H34N4O2/c1-8-28(9-2)23(30)14-20-24(18-10-12-19(31-7)13-11-18)27-29-22(17(5)6)15-21(16(3)4)26-25(20)29/h10-13,15-17H,8-9,14H2,1-7H3
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>500n/an/an/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science (VUIIS)

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis


J Med Chem 56: 3429-33 (2013)


Article DOI: 10.1021/jm4001874
BindingDB Entry DOI: 10.7270/Q2Z3211Z
More data for this
Ligand-Target Pair