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Compile Data Set for Download or QSAR

Found 155 hits Enz. Inhib. hit(s) with Target = 'Peripheral-Type Benzodiazepine Receptor'   
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
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=1/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)


Article DOI: 10.1016/j.bmc.2008.04.046
BindingDB Entry DOI: 10.7270/Q26Q1Z4G
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)


Article DOI: 10.1016/j.bmc.2008.04.046
BindingDB Entry DOI: 10.7270/Q26Q1Z4G
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)


Article DOI: 10.1016/j.bmc.2008.04.046
BindingDB Entry DOI: 10.7270/Q26Q1Z4G
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)


Article DOI: 10.1016/j.bmc.2008.04.046
BindingDB Entry DOI: 10.7270/Q26Q1Z4G
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=1/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 11n/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human TSPO by SPR assay


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
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=1/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 11n/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Inhibition concentration against human adenosine kinase


Eur J Med Chem 141: 240-256 (2017)

More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50279019
PNG
(CHEMBL1315992)
Show SMILES CCc1nnc(SCC(=O)N(C)c2ccccc2)c2cc3sccc3n12
Show InChI InChI=1S/C19H18N4OS2/c1-3-17-20-21-19(15-11-16-14(23(15)17)9-10-25-16)26-12-18(24)22(2)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3
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n/an/an/a 40n/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal DDK-tagged human recombinant full-length TSPO expressed in HEK293 cells by SPR assay


Eur J Med Chem 141: 240-256 (2017)

More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50336914
PNG
(3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetra...)
Show SMILES CCc1c(C)c2cc3[nH]c(cc4[nH]c(c(CCC(=O)NCCCCCCNC(=O)c5cc6ccccc6c(n5)-c5ccccc5I)c4C)c4cc(O)c5c(C)c(cc1[nH]2)[nH]c45)c(C)c3C=C
Show InChI InChI=1S/C55H56IN7O3/c1-7-35-30(3)42-27-44-32(5)37(52(61-44)40-26-49(64)51-33(6)45(62-54(40)51)29-47-36(8-2)31(4)43(60-47)28-46(35)59-42)21-22-50(65)57-23-15-9-10-16-24-58-55(66)48-25-34-17-11-12-18-38(34)53(63-48)39-19-13-14-20-41(39)56/h7,11-14,17-20,25-29,59-62,64H,1,8-10,15-16,21-24H2,2-6H3,(H,57,65)(H,58,66)/b42-27-,43-28-,44-27-,45-29-,46-28-,47-29-,52-40-
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n/an/an/a 40n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to PBR


ACS Med Chem Lett 2: 136-141 (2011)


Article DOI: 10.1021/ml100211g
BindingDB Entry DOI: 10.7270/Q2F76DJG
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50279015
PNG
(CHEMBL4174207)
Show SMILES CCc1nnc(SCC(=O)N(C)c2ccccc2)c2cc3sc(C)cc3n12
Show InChI InChI=1S/C20H20N4OS2/c1-4-18-21-22-20(16-11-17-15(24(16)18)10-13(2)27-17)26-12-19(25)23(3)14-8-6-5-7-9-14/h5-11H,4,12H2,1-3H3
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n/an/an/a 61n/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal DDK-tagged human recombinant full-length TSPO expressed in HEK293 cells by SPR assay


Eur J Med Chem 141: 240-256 (2017)

More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50210940
PNG
(CHEMBL3948914)
Show SMILES CC(C)c1ccc(C)c(NC(=O)Cn2c(Cc3c(Cl)cccc3Cl)nc3ccccc23)c1
Show InChI InChI=1S/C26H25Cl2N3O/c1-16(2)18-12-11-17(3)23(13-18)30-26(32)15-31-24-10-5-4-9-22(24)29-25(31)14-19-20(27)7-6-8-21(19)28/h4-13,16H,14-15H2,1-3H3,(H,30,32)
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n/an/an/a 108n/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human TSPO by SPR assay


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
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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0.188n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity for PBR (peripheral benzodiazepine receptor) in monkey brain


Bioorg Med Chem Lett 13: 201-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00886-7
BindingDB Entry DOI: 10.7270/Q2PZ585X
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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0.200n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human TSPO


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
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
BindingDB Entry DOI: 10.7270/Q2N58M32
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
Displacement of [3H]PK11195 from human PBR receptor


J Med Chem 52: 688-99 (2009)


Article DOI: 10.1021/jm8011855
BindingDB Entry DOI: 10.7270/Q2HX1CJP
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM98172
PNG
(US8492379, 28)
Show SMILES CCN(CC)C(=O)Cc1c(nc2c(C)cc(C)nn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H23ClN4O/c1-5-24(6-2)18(26)12-17-19(15-7-9-16(21)10-8-15)22-20-13(3)11-14(4)23-25(17)20/h7-11H,5-6,12H2,1-4H3
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0.450n/an/an/an/an/an/an/an/a



The University of Sydney

US Patent


Assay Description
In vitro binding activity of TSPO.


US Patent US8492379 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J40
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM98171
PNG
(US8492379, 27)
Show SMILES CCN(CC)C(=O)Cc1c(nc2c(C)cc(C)nn12)-c1ccc(C)cc1
Show InChI InChI=1S/C21H26N4O/c1-6-24(7-2)19(26)13-18-20(17-10-8-14(3)9-11-17)22-21-15(4)12-16(5)23-25(18)21/h8-12H,6-7,13H2,1-5H3
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0.460n/an/an/an/an/an/an/an/a



The University of Sydney

US Patent


Assay Description
In vitro binding activity of TSPO.


US Patent US8492379 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J40
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50073588
PNG
(CHEMBL3408974)
Show SMILES CCN(CC)C(=O)[C@H]1CCCc2c1c1ccccc1n2CCF
Show InChI InChI=1/C19H25FN2O/c1-3-21(4-2)19(23)15-9-7-11-17-18(15)14-8-5-6-10-16(14)22(17)13-12-20/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3/t15-/s2
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0.870n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM98173
PNG
(US8492379, 29)
Show SMILES CCN(CC)C(=O)Cc1c(nc2c(C)cc(C)nn12)-c1ccc(Br)cc1
Show InChI InChI=1S/C20H23BrN4O/c1-5-24(6-2)18(26)12-17-19(15-7-9-16(21)10-8-15)22-20-13(3)11-14(4)23-25(17)20/h7-11H,5-6,12H2,1-4H3
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0.970n/an/an/an/an/an/an/an/a



The University of Sydney

US Patent


Assay Description
In vitro binding activity of TSPO.


US Patent US8492379 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J40
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50255877
PNG
(CHEMBL473435 | N-Fluoroacetyl-N-(2,5-dimethoxybenz...)
Show SMILES COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-27-19-12-13-21(28-2)17(14-19)16-25(23(26)15-24)20-10-6-7-11-22(20)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3
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0.997n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from human PBR receptor


J Med Chem 52: 688-99 (2009)


Article DOI: 10.1021/jm8011855
BindingDB Entry DOI: 10.7270/Q2HX1CJP
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50350912
PNG
(CHEMBL1817978)
Show SMILES COc1ccccc1CN(C(C)=O)c1cnc(F)cc1Oc1ccccc1
Show InChI InChI=1S/C21H19FN2O3/c1-15(25)24(14-16-8-6-7-11-19(16)26-2)18-13-23-21(22)12-20(18)27-17-9-4-3-5-10-17/h3-13H,14H2,1-2H3
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1.19n/an/an/an/an/an/an/an/a



CEA

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in human HEK293 mitochondrial fraction


Bioorg Med Chem Lett 21: 4819-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.048
BindingDB Entry DOI: 10.7270/Q200032R
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
BindingDB Entry DOI: 10.7270/Q2N58M32
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM98176
PNG
(US8492379, 53)
Show SMILES CCN(CC)C(=O)Cc1c(nc2c(C)cc(C)nn12)-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)24-22-15(3)13-16(4)25-27(19)22/h7-10,13H,5-6,11-12,14H2,1-4H3
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1.55n/an/an/an/an/an/an/an/a



The University of Sydney

US Patent


Assay Description
In vitro binding activity of TSPO.


US Patent US8492379 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J40
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50335270
PNG
(2-(1-methyl-2-(4-nitrophenyl)-1H-indol-3-yl)-2-oxo...)
Show SMILES CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(cc2)[N+]([O-])=O)n(C)c2ccccc12
Show InChI InChI=1S/C23H25N3O4/c1-4-14-25(15-5-2)23(28)22(27)20-18-8-6-7-9-19(18)24(3)21(20)16-10-12-17(13-11-16)26(29)30/h6-13H,4-5,14-15H2,1-3H3
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1.57n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from high affinity binding site of TSPO in human brain membrane homogenate by scintillation counting


J Med Chem 54: 366-73 (2011)


Article DOI: 10.1021/jm101230g
BindingDB Entry DOI: 10.7270/Q2ZC83T4
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50335270
PNG
(2-(1-methyl-2-(4-nitrophenyl)-1H-indol-3-yl)-2-oxo...)
Show SMILES CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(cc2)[N+]([O-])=O)n(C)c2ccccc12
Show InChI InChI=1S/C23H25N3O4/c1-4-14-25(15-5-2)23(28)22(27)20-18-8-6-7-9-19(18)24(3)21(20)16-10-12-17(13-11-16)26(29)30/h6-13H,4-5,14-15H2,1-3H3
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1.82n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from mixed affinity binding site of TSPO in human brain membrane homogenate by scintillation counting


J Med Chem 54: 366-73 (2011)


Article DOI: 10.1021/jm101230g
BindingDB Entry DOI: 10.7270/Q2ZC83T4
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM98174
PNG
(US8492379, 30)
Show SMILES CCN(CC)C(=O)Cc1c(nc2c(C)cc(C)nn12)-c1ccc(F)cc1
Show InChI InChI=1S/C20H23FN4O/c1-5-24(6-2)18(26)12-17-19(15-7-9-16(21)10-8-15)22-20-13(3)11-14(4)23-25(17)20/h7-11H,5-6,12H2,1-4H3
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US Patent
2.40n/an/an/an/an/an/an/an/a



The University of Sydney

US Patent


Assay Description
In vitro binding activity of TSPO.


US Patent US8492379 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J40
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
BindingDB Entry DOI: 10.7270/Q2N58M32
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM279584
PNG
(US10035780, Compound 8)
Show SMILES CCN(CC)C(=O)Oc1nc(nc2ccccc12)-c1ccccc1Cl
Show InChI InChI=1S/C19H18ClN3O2/c1-3-23(4-2)19(24)25-18-14-10-6-8-12-16(14)21-17(22-18)13-9-5-7-11-15(13)20/h5-12H,3-4H2,1-2H3
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US Patent
2.5n/an/an/an/an/an/an/an/a



TECHNION RESEARCH & DEVELOPMENT FOUNDATION LTD.

US Patent


Assay Description
For the assays described herein systemic injections of kainic in rats were applied and also contusion (Veenman et al. 2002; Soustiel et al. Neuropath...


US Patent US10035780 (2018)


Article DOI: 10.1021/jm980658b
BindingDB Entry DOI: 10.7270/Q20V8FTD
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



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human TSPO


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM279583
PNG
(US10035780, Compound 7)
Show SMILES CCN(CC)C(=O)Oc1nc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C19H19N3O2/c1-3-22(4-2)19(23)24-18-15-12-8-9-13-16(15)20-17(21-18)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3
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2.5n/an/an/an/an/an/an/an/a



TECHNION RESEARCH & DEVELOPMENT FOUNDATION LTD.

US Patent


Assay Description
For the assays described herein systemic injections of kainic in rats were applied and also contusion (Veenman et al. 2002; Soustiel et al. Neuropath...


US Patent US10035780 (2018)


Article DOI: 10.1021/jm980658b
BindingDB Entry DOI: 10.7270/Q20V8FTD
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM98170
PNG
(US8492379, 26)
Show SMILES CCN(CC)C(=O)Cc1c(nc2c(C)cc(C)nn12)-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)22-21-14(3)12-15(4)23-25(18)21/h8-12H,6-7,13H2,1-5H3
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2.61n/an/an/an/an/an/an/an/a



The University of Sydney

US Patent


Assay Description
In vitro binding activity of TSPO.


US Patent US8492379 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J40
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50159089
PNG
(CHEMBL180523 | N,N-Dibutyl-2-[6,8-dichloro-2-(4-ch...)
Show SMILES CCCCN(CCCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26Cl3N3O/c1-3-5-11-28(12-6-4-2)21(30)14-20-22(16-7-9-17(24)10-8-16)27-23-19(26)13-18(25)15-29(20)23/h7-10,13,15H,3-6,11-12,14H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
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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3.30n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM98177
PNG
(US8492379, 54)
Show SMILES CCN(CC)C(=O)C(Oc1cccnc1-n1cccc1)c1ccc(OC)cc1
Show InChI InChI=1/C22H25N3O3/c1-4-24(5-2)22(26)20(17-10-12-18(27-3)13-11-17)28-19-9-8-14-23-21(19)25-15-6-7-16-25/h6-16,20H,4-5H2,1-3H3
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4n/an/an/an/an/an/an/an/a



The University of Sydney

US Patent


Assay Description
In vitro binding activity of TSPO.


US Patent US8492379 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J40
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
BindingDB Entry DOI: 10.7270/Q2N58M32
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=1/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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4.5n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human TSPO


Eur J Med Chem 93: 392-400 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.004
BindingDB Entry DOI: 10.7270/Q2G73GF4
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM98178
PNG
(US8492379, 55)
Show SMILES CCN(CC)C(=O)C(Oc1ccccc1-n1cccc1)c1ccc(OC)cc1
Show InChI InChI=1/C23H26N2O3/c1-4-24(5-2)23(26)22(18-12-14-19(27-3)15-13-18)28-21-11-7-6-10-20(21)25-16-8-9-17-25/h6-17,22H,4-5H2,1-3H3
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5n/an/an/an/an/an/an/an/a



The University of Sydney

US Patent


Assay Description
In vitro binding activity of TSPO.


US Patent US8492379 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J40
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM98179
PNG
(US8492379, 56)
Show SMILES CCN(CC)C(=O)C(Oc1ccc(Cl)cc1-n1cccc1)c1ccc(OC)cc1
Show InChI InChI=1/C23H25ClN2O3/c1-4-25(5-2)23(27)22(17-8-11-19(28-3)12-9-17)29-21-13-10-18(24)16-20(21)26-14-6-7-15-26/h6-16,22H,4-5H2,1-3H3
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5.70n/an/an/an/an/an/an/an/a



The University of Sydney

US Patent


Assay Description
In vitro binding activity of TSPO.


US Patent US8492379 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J40
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
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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6.70n/an/an/an/an/an/an/an/a



University of New South Wales

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in human T98G cell membranes incubated for 90 mins by competition radioligand binding assay


J Med Chem 58: 8743-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01288
BindingDB Entry DOI: 10.7270/Q2Q24222
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=1/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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7.11n/an/an/an/an/an/an/an/a



CEA

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in human HEK293 mitochondrial fraction


Bioorg Med Chem Lett 21: 4819-22 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.048
BindingDB Entry DOI: 10.7270/Q200032R
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50442394
PNG
(CHEMBL2442940)
Show SMILES CN(C(=O)Cn1c2cc(ccc2oc1=O)-c1cccnc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H16F3N3O3/c1-27(17-7-5-16(6-8-17)22(23,24)25)20(29)13-28-18-11-14(15-3-2-10-26-12-15)4-9-19(18)31-21(28)30/h2-12H,13H2,1H3
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8n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in human U-87 MG cells after 1 hr by by liquid scintillation counting analysis


J Med Chem 56: 8191-5 (2013)


Article DOI: 10.1021/jm401325r
BindingDB Entry DOI: 10.7270/Q22Z1705
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
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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8.20n/an/an/an/an/an/an/an/a



University of New South Wales

Curated by ChEMBL


Assay Description
Inhibition constant against Adenosine A2a receptor


J Med Chem 58: 8743-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01288
BindingDB Entry DOI: 10.7270/Q2Q24222
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50335270
PNG
(2-(1-methyl-2-(4-nitrophenyl)-1H-indol-3-yl)-2-oxo...)
Show SMILES CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(cc2)[N+]([O-])=O)n(C)c2ccccc12
Show InChI InChI=1S/C23H25N3O4/c1-4-14-25(15-5-2)23(28)22(27)20-18-8-6-7-9-19(18)24(3)21(20)16-10-12-17(13-11-16)26(29)30/h6-13H,4-5,14-15H2,1-3H3
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9.53n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from low affinity binding site of TSPO in human brain membrane homogenate by scintillation counting


J Med Chem 54: 366-73 (2011)


Article DOI: 10.1021/jm101230g
BindingDB Entry DOI: 10.7270/Q2ZC83T4
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM98175
PNG
(US8492379, 52)
Show SMILES CCN(CC)C(=O)Cc1c(nc2c(C)cc(C)nn12)-c1ccc(O)cc1
Show InChI InChI=1S/C20H24N4O2/c1-5-23(6-2)18(26)12-17-19(15-7-9-16(25)10-8-15)21-20-13(3)11-14(4)22-24(17)20/h7-11,25H,5-6,12H2,1-4H3
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11.0n/an/an/an/an/an/an/an/a



The University of Sydney

US Patent


Assay Description
In vitro binding activity of TSPO.


US Patent US8492379 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J40
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50131400
PNG
(CHEMBL3634876)
Show SMILES CCN(CC)C(=O)Cn1c(cc2c(C)cc(C)cc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C23H28N2O2/c1-6-24(7-2)23(26)15-25-21(18-8-10-19(27-5)11-9-18)14-20-17(4)12-16(3)13-22(20)25/h8-14H,6-7,15H2,1-5H3
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28n/an/an/an/an/an/an/an/a



University of New South Wales

Curated by ChEMBL


Assay Description
Inhibition constant against Adenosine A2a receptor


J Med Chem 58: 8743-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01288
BindingDB Entry DOI: 10.7270/Q2Q24222
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50131380
PNG
(CHEMBL3634878)
Show SMILES CCN(CC)C(=O)Cn1c(nc2c(C)cc(C)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C21H26N4O2/c1-6-24(7-2)18(26)13-25-20(16-8-10-17(27-5)11-9-16)23-19-14(3)12-15(4)22-21(19)25/h8-12H,6-7,13H2,1-5H3
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29n/an/an/an/an/an/an/an/a



University of New South Wales

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in human T98G cell membranes incubated for 90 mins by competition radioligand binding assay


J Med Chem 58: 8743-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01288
BindingDB Entry DOI: 10.7270/Q2Q24222
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM279580
PNG
(US10035780, Compound 4)
Show SMILES CCN(CC)C(=O)Oc1nc(nc2ccccc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C19H18BrN3O2/c1-3-23(4-2)19(24)25-18-15-7-5-6-8-16(15)21-17(22-18)13-9-11-14(20)12-10-13/h5-12H,3-4H2,1-2H3
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45n/an/an/an/an/an/an/an/a



TECHNION RESEARCH & DEVELOPMENT FOUNDATION LTD.

US Patent


Assay Description
For the assays described herein systemic injections of kainic in rats were applied and also contusion (Veenman et al. 2002; Soustiel et al. Neuropath...


US Patent US10035780 (2018)


Article DOI: 10.1021/jm980658b
BindingDB Entry DOI: 10.7270/Q20V8FTD
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM279582
PNG
(US10035780, Compound 6)
Show SMILES CCN(C)C(=O)Oc1nc(nc2ccccc12)-c1ccccc1Cl
Show InChI InChI=1S/C18H16ClN3O2/c1-3-22(2)18(23)24-17-13-9-5-7-11-15(13)20-16(21-17)12-8-4-6-10-14(12)19/h4-11H,3H2,1-2H3
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60n/an/an/an/an/an/an/an/a



TECHNION RESEARCH & DEVELOPMENT FOUNDATION LTD.

US Patent


Assay Description
For the assays described herein systemic injections of kainic in rats were applied and also contusion (Veenman et al. 2002; Soustiel et al. Neuropath...


US Patent US10035780 (2018)


Article DOI: 10.1021/jm980658b
BindingDB Entry DOI: 10.7270/Q20V8FTD
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM279577
PNG
(US10035780, Compound 1)
Show SMILES CCN(C)C(=O)Oc1nc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C18H17N3O2/c1-3-21(2)18(22)23-17-14-11-7-8-12-15(14)19-16(20-17)13-9-5-4-6-10-13/h4-12H,3H2,1-2H3
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60n/an/an/an/an/an/an/an/a



TECHNION RESEARCH & DEVELOPMENT FOUNDATION LTD.

US Patent


Assay Description
For the assays described herein systemic injections of kainic in rats were applied and also contusion (Veenman et al. 2002; Soustiel et al. Neuropath...


US Patent US10035780 (2018)


Article DOI: 10.1021/jm980658b
BindingDB Entry DOI: 10.7270/Q20V8FTD
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50131380
PNG
(CHEMBL3634878)
Show SMILES CCN(CC)C(=O)Cn1c(nc2c(C)cc(C)nc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C21H26N4O2/c1-6-24(7-2)18(26)13-25-20(16-8-10-17(27-5)11-9-16)23-19-14(3)12-15(4)22-21(19)25/h8-12H,6-7,13H2,1-5H3
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144n/an/an/an/an/an/an/an/a



University of New South Wales

Curated by ChEMBL


Assay Description
Inhibition constant against Adenosine A2a receptor


J Med Chem 58: 8743-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01288
BindingDB Entry DOI: 10.7270/Q2Q24222
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50131399
PNG
(CHEMBL3634877)
Show SMILES CCN(CC)C(=O)Cn1c(nc2c(C)cc(C)cc12)-c1ccc(OC)cc1
Show InChI InChI=1S/C22H27N3O2/c1-6-24(7-2)20(26)14-25-19-13-15(3)12-16(4)21(19)23-22(25)17-8-10-18(27-5)11-9-17/h8-13H,6-7,14H2,1-5H3
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224n/an/an/an/an/an/an/an/a



University of New South Wales

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in human T98G cell membranes incubated for 90 mins by competition radioligand binding assay


J Med Chem 58: 8743-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01288
BindingDB Entry DOI: 10.7270/Q2Q24222
More data for this
Ligand-Target Pair
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