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PubMed code 9171882

Compile data set for download or QSAR
Found 7 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))		BDBM50058155
PNG
((R)-3-{4-[Bis-(2-chloro-ethyl)-amino]-phenyl}-2-[4...)
Show SMILES CCOC(=O)[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)NC(=O)CCCN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:36|
Show InChI InChI=1S/C34H37Cl3N4O4/c1-2-45-34(44)29(21-24-10-13-27(14-11-24)40(19-16-35)20-17-36)39-31(42)9-6-18-41-30-15-12-26(37)22-28(30)33(38-23-32(41)43)25-7-4-3-5-8-25/h3-5,7-8,10-15,22,29H,2,6,9,16-21,23H2,1H3,(H,39,42)/t29-/m1/s1
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n/an/a 3.27E+5n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against PBR(peripheral benzodiazepine receptor) in normal rat brain homogenate

J Med Chem 40: 1726-30 (1997)


Article DOI: 10.1021/jm960592p
BindingDB Entry DOI: 10.7270/Q2X929DZ
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50058155
PNG
((R)-3-{4-[Bis-(2-chloro-ethyl)-amino]-phenyl}-2-[4...)
Show SMILES CCOC(=O)[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)NC(=O)CCCN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:36|
Show InChI InChI=1S/C34H37Cl3N4O4/c1-2-45-34(44)29(21-24-10-13-27(14-11-24)40(19-16-35)20-17-36)39-31(42)9-6-18-41-30-15-12-26(37)22-28(30)33(38-23-32(41)43)25-7-4-3-5-8-25/h3-5,7-8,10-15,22,29H,2,6,9,16-21,23H2,1H3,(H,39,42)/t29-/m1/s1
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n/an/a 3.27E+5n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against PBR(peripheral benzodiazepine receptor) in normal rat brain homogenate

J Med Chem 40: 1726-30 (1997)


Article DOI: 10.1021/jm960592p
BindingDB Entry DOI: 10.7270/Q2X929DZ
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50058155
PNG
((R)-3-{4-[Bis-(2-chloro-ethyl)-amino]-phenyl}-2-[4...)
Show SMILES CCOC(=O)[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)NC(=O)CCCN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:36|
Show InChI InChI=1S/C34H37Cl3N4O4/c1-2-45-34(44)29(21-24-10-13-27(14-11-24)40(19-16-35)20-17-36)39-31(42)9-6-18-41-30-15-12-26(37)22-28(30)33(38-23-32(41)43)25-7-4-3-5-8-25/h3-5,7-8,10-15,22,29H,2,6,9,16-21,23H2,1H3,(H,39,42)/t29-/m1/s1
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n/an/a 3.90E+5n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity for PBR (peripheral benzodiazepine receptor) in rat RG-2 glioma cells

J Med Chem 40: 1726-30 (1997)


Article DOI: 10.1021/jm960592p
BindingDB Entry DOI: 10.7270/Q2X929DZ
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50027835
PNG
(7-Chloro-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepi...)
Show SMILES Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1 |t:9|
Show InChI InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
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n/an/a 5.20E+5n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against PBR(peripheral benzodiazepine receptor) in normal rat brain homogenate

J Med Chem 40: 1726-30 (1997)


Article DOI: 10.1021/jm960592p
BindingDB Entry DOI: 10.7270/Q2X929DZ
More data for this
Ligand-Target Pair
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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n/an/an/a 1.30E+3n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity constant for Benzodiazepine receptor in normal rat brain homogenate

J Med Chem 40: 1726-30 (1997)


Article DOI: 10.1021/jm960592p
BindingDB Entry DOI: 10.7270/Q2X929DZ
More data for this
Ligand-Target Pair
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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n/an/an/a 3.5n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity constant for Benzodiazepine receptor in rat RG-2 glioma cells

J Med Chem 40: 1726-30 (1997)


Article DOI: 10.1021/jm960592p
BindingDB Entry DOI: 10.7270/Q2X929DZ
More data for this
Ligand-Target Pair
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
PDB

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UniProtKB/SwissProt

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n/an/an/a 4.00E+3n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity constant for Benzodiazepine receptor in rat C6 glioma cells

J Med Chem 40: 1726-30 (1997)


Article DOI: 10.1021/jm960592p
BindingDB Entry DOI: 10.7270/Q2X929DZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%