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PubMed code 20438080

Compile data set for download or QSAR
Found 10 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
Translocator protein


(Rattus norvegicus (rat))		BDBM22040
PNG
(4 -chlorodiazepam | 4' Cl-diazepam | 7-chloro-...)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccc(Cl)cc1 |c:10|
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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 23n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane

J Med Chem 53: 4085-93 (2010)


Article DOI: 10.1021/jm100100q
BindingDB Entry DOI: 10.7270/Q2XG9R9C
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50316602
PNG
(CHEMBL1099012 | N-(5-Isothiocyanato-2-phenylindol-...)
Show SMILES [O-][N+](=O)c1ccc(NCCCCCCNC(=O)C(=O)c2c([nH]c3ccc(cc23)N=C=S)-c2ccccc2)c2nonc12
Show InChI InChI=1S/C29H25N7O5S/c37-28(24-20-16-19(32-17-42)10-11-21(20)33-25(24)18-8-4-3-5-9-18)29(38)31-15-7-2-1-6-14-30-22-12-13-23(36(39)40)27-26(22)34-41-35-27/h3-5,8-13,16,30,33H,1-2,6-7,14-15H2,(H,31,38)
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 37.6n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane

J Med Chem 53: 4085-93 (2010)


Article DOI: 10.1021/jm100100q
BindingDB Entry DOI: 10.7270/Q2XG9R9C
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50316600
PNG
(CHEMBL1097176 | N,N-Dipropyl-[5-isothiocyanato-2-p...)
Show SMILES CCCN(CCC)C(=O)C(=O)c1c([nH]c2ccc(cc12)N=C=S)-c1ccccc1
Show InChI InChI=1S/C23H23N3O2S/c1-3-12-26(13-4-2)23(28)22(27)20-18-14-17(24-15-29)10-11-19(18)25-21(20)16-8-6-5-7-9-16/h5-11,14,25H,3-4,12-13H2,1-2H3
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 37.9n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane

J Med Chem 53: 4085-93 (2010)


Article DOI: 10.1021/jm100100q
BindingDB Entry DOI: 10.7270/Q2XG9R9C
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50316601
PNG
(CHEMBL1097503 | N,N-Dihexyl-[5-isothiocyanato-2-ph...)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c([nH]c2ccc(cc12)N=C=S)-c1ccccc1
Show InChI InChI=1S/C29H35N3O2S/c1-3-5-7-12-18-32(19-13-8-6-4-2)29(34)28(33)26-24-20-23(30-21-35)16-17-25(24)31-27(26)22-14-10-9-11-15-22/h9-11,14-17,20,31H,3-8,12-13,18-19H2,1-2H3
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 49.5n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane

J Med Chem 53: 4085-93 (2010)


Article DOI: 10.1021/jm100100q
BindingDB Entry DOI: 10.7270/Q2XG9R9C
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50316602
PNG
(CHEMBL1099012 | N-(5-Isothiocyanato-2-phenylindol-...)
Show SMILES [O-][N+](=O)c1ccc(NCCCCCCNC(=O)C(=O)c2c([nH]c3ccc(cc23)N=C=S)-c2ccccc2)c2nonc12
Show InChI InChI=1S/C29H25N7O5S/c37-28(24-20-16-19(32-17-42)10-11-21(20)33-25(24)18-8-4-3-5-9-18)29(38)31-15-7-2-1-6-14-30-22-12-13-23(36(39)40)27-26(22)34-41-35-27/h3-5,8-13,16,30,33H,1-2,6-7,14-15H2,(H,31,38)
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n/an/a 42.2n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane

J Med Chem 53: 4085-93 (2010)


Article DOI: 10.1021/jm100100q
BindingDB Entry DOI: 10.7270/Q2XG9R9C
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50316600
PNG
(CHEMBL1097176 | N,N-Dipropyl-[5-isothiocyanato-2-p...)
Show SMILES CCCN(CCC)C(=O)C(=O)c1c([nH]c2ccc(cc12)N=C=S)-c1ccccc1
Show InChI InChI=1S/C23H23N3O2S/c1-3-12-26(13-4-2)23(28)22(27)20-18-14-17(24-15-29)10-11-19(18)25-21(20)16-8-6-5-7-9-16/h5-11,14,25H,3-4,12-13H2,1-2H3
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n/an/a 45.6n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane

J Med Chem 53: 4085-93 (2010)


Article DOI: 10.1021/jm100100q
BindingDB Entry DOI: 10.7270/Q2XG9R9C
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50316601
PNG
(CHEMBL1097503 | N,N-Dihexyl-[5-isothiocyanato-2-ph...)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c([nH]c2ccc(cc12)N=C=S)-c1ccccc1
Show InChI InChI=1S/C29H35N3O2S/c1-3-5-7-12-18-32(19-13-8-6-4-2)29(34)28(33)26-24-20-23(30-21-35)16-17-25(24)31-27(26)22-14-10-9-11-15-22/h9-11,14-17,20,31H,3-8,12-13,18-19H2,1-2H3
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n/an/a 59.7n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane

J Med Chem 53: 4085-93 (2010)


Article DOI: 10.1021/jm100100q
BindingDB Entry DOI: 10.7270/Q2XG9R9C
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50316602
PNG
(CHEMBL1099012 | N-(5-Isothiocyanato-2-phenylindol-...)
Show SMILES [O-][N+](=O)c1ccc(NCCCCCCNC(=O)C(=O)c2c([nH]c3ccc(cc23)N=C=S)-c2ccccc2)c2nonc12
Show InChI InChI=1S/C29H25N7O5S/c37-28(24-20-16-19(32-17-42)10-11-21(20)33-25(24)18-8-4-3-5-9-18)29(38)31-15-7-2-1-6-14-30-22-12-13-23(36(39)40)27-26(22)34-41-35-27/h3-5,8-13,16,30,33H,1-2,6-7,14-15H2,(H,31,38)
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n/an/an/a 8.31n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Irreversible binding affinity to TSPO in rat kidney mitochondrial membrane

J Med Chem 53: 4085-93 (2010)


Article DOI: 10.1021/jm100100q
BindingDB Entry DOI: 10.7270/Q2XG9R9C
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50316600
PNG
(CHEMBL1097176 | N,N-Dipropyl-[5-isothiocyanato-2-p...)
Show SMILES CCCN(CCC)C(=O)C(=O)c1c([nH]c2ccc(cc12)N=C=S)-c1ccccc1
Show InChI InChI=1S/C23H23N3O2S/c1-3-12-26(13-4-2)23(28)22(27)20-18-14-17(24-15-29)10-11-19(18)25-21(20)16-8-6-5-7-9-16/h5-11,14,25H,3-4,12-13H2,1-2H3
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n/an/an/a 3.17n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Irreversible binding affinity to TSPO in rat kidney mitochondrial membrane

J Med Chem 53: 4085-93 (2010)


Article DOI: 10.1021/jm100100q
BindingDB Entry DOI: 10.7270/Q2XG9R9C
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50316601
PNG
(CHEMBL1097503 | N,N-Dihexyl-[5-isothiocyanato-2-ph...)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c([nH]c2ccc(cc12)N=C=S)-c1ccccc1
Show InChI InChI=1S/C29H35N3O2S/c1-3-5-7-12-18-32(19-13-8-6-4-2)29(34)28(33)26-24-20-23(30-21-35)16-17-25(24)31-27(26)22-14-10-9-11-15-22/h9-11,14-17,20,31H,3-8,12-13,18-19H2,1-2H3
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n/an/an/a 5.07n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Irreversible binding affinity to TSPO in rat kidney mitochondrial membrane

J Med Chem 53: 4085-93 (2010)


Article DOI: 10.1021/jm100100q
BindingDB Entry DOI: 10.7270/Q2XG9R9C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%