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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Translocator protein' and Ligand = 'BDBM22032'   
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=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
KEGG

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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))
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
KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
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PubMed
7.11n/an/an/an/an/an/an/an/a



CEA, I�BM

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))
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
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
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Article
PubMed
n/an/a 1.10n/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
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
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
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n/an/a 490n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from PBR after 1 hr by scintillation counting


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))
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
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
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
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
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
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