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PubMed code 15115389

Compile data set for download or QSAR
Found 23 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
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474596
PNG
(CHEMBL79332)
Show SMILES Fc1cc(\C=C\c2cc(OC[C@@H]3CCN3)cnc2Cl)ccn1
Show InChI InChI=1S/C16H15ClFN3O/c17-16-12(2-1-11-3-5-20-15(18)7-11)8-14(9-21-16)22-10-13-4-6-19-13/h1-3,5,7-9,13,19H,4,6,10H2/b2-1+/t13-/m0/s1
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0.00310n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474584
PNG
(CHEMBL79387)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1-c1ccnc(Br)c1
Show InChI InChI=1S/C14H13BrClN3O/c15-13-5-9(1-3-18-13)12-6-11(7-19-14(12)16)20-8-10-2-4-17-10/h1,3,5-7,10,17H,2,4,8H2/t10-/m0/s1
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0.00330n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474594
PNG
(CHEMBL86050)
Show SMILES Fc1ncc(cc1Br)-c1cc(OC[C@@H]2CCN2)cnc1Cl
Show InChI InChI=1S/C14H12BrClFN3O/c15-12-3-8(5-20-14(12)17)11-4-10(6-19-13(11)16)21-7-9-1-2-18-9/h3-6,9,18H,1-2,7H2/t9-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474583
PNG
(CHEMBL86051)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1-c1ccc(Br)nc1
Show InChI InChI=1S/C14H13BrClN3O/c15-13-2-1-9(6-18-13)12-5-11(7-19-14(12)16)20-8-10-3-4-17-10/h1-2,5-7,10,17H,3-4,8H2/t10-/m0/s1
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0.00430n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474587
PNG
(CHEMBL314718)
Show SMILES Clc1ccc(cn1)-c1cc(OC[C@@H]2CCN2)cnc1Cl
Show InChI InChI=1S/C14H13Cl2N3O/c15-13-2-1-9(6-18-13)12-5-11(7-19-14(12)16)20-8-10-3-4-17-10/h1-2,5-7,10,17H,3-4,8H2/t10-/m0/s1
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0.00450n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474595
PNG
(CHEMBL79594)
Show SMILES Fc1cc(ccn1)-c1cc(OC[C@@H]2CCN2)cnc1Cl |r|
Show InChI InChI=1S/C14H13ClFN3O/c15-14-12(9-1-3-18-13(16)5-9)6-11(7-19-14)20-8-10-2-4-17-10/h1,3,5-7,10,17H,2,4,8H2/t10-/m0/s1
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0.00480n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474582
PNG
(CHEMBL83444)
Show SMILES Fc1ccc(cn1)-c1cc(OC[C@@H]2CCN2)cnc1Cl
Show InChI InChI=1S/C14H13ClFN3O/c15-14-12(9-1-2-13(16)18-6-9)5-11(7-19-14)20-8-10-3-4-17-10/h1-2,5-7,10,17H,3-4,8H2/t10-/m0/s1
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0.00490n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474593
PNG
(CHEMBL313877)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1\C=C\c1ccnc(Br)c1
Show InChI InChI=1S/C16H15BrClN3O/c17-15-7-11(3-5-20-15)1-2-12-8-14(9-21-16(12)18)22-10-13-4-6-19-13/h1-3,5,7-9,13,19H,4,6,10H2/b2-1+/t13-/m0/s1
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0.00520n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474591
PNG
(CHEMBL79515)
Show SMILES Clc1ncc(OC[C@@H]2CCCN2)cc1\C=C\c1ccnc(Br)c1
Show InChI InChI=1S/C17H17BrClN3O/c18-16-8-12(5-7-21-16)3-4-13-9-15(10-22-17(13)19)23-11-14-2-1-6-20-14/h3-5,7-10,14,20H,1-2,6,11H2/b4-3+/t14-/m0/s1
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0.00560n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474598
PNG
(CHEMBL79702)
Show SMILES Brc1ncc(OC[C@@H]2CCN2)cc1-c1cccnc1
Show InChI InChI=1S/C14H14BrN3O/c15-14-13(10-2-1-4-16-7-10)6-12(8-18-14)19-9-11-3-5-17-11/h1-2,4,6-8,11,17H,3,5,9H2/t11-/m0/s1
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0.00660n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474592
PNG
(CHEMBL83738)
Show SMILES Fc1ncc(\C=C\c2cc(OC[C@@H]3CCN3)cnc2Cl)cc1Br
Show InChI InChI=1S/C16H14BrClFN3O/c17-14-5-10(7-22-16(14)19)1-2-11-6-13(8-21-15(11)18)23-9-12-3-4-20-12/h1-2,5-8,12,20H,3-4,9H2/b2-1+/t12-/m0/s1
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0.00770n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474585
PNG
(CHEMBL312132)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1-c1cccnc1
Show InChI InChI=1S/C14H14ClN3O/c15-14-13(10-2-1-4-16-7-10)6-12(8-18-14)19-9-11-3-5-17-11/h1-2,4,6-8,11,17H,3,5,9H2/t11-/m0/s1
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0.00810n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474590
PNG
(CHEMBL309292)
Show SMILES Fc1ccnc[n+]1-c1cc(OC[C@@H]2CCN2)cnc1Cl
Show InChI InChI=1S/C13H13ClFN4O/c14-13-11(19-8-16-3-2-12(19)15)5-10(6-18-13)20-7-9-1-4-17-9/h2-3,5-6,8-9,17H,1,4,7H2/q+1/t9-/m0/s1
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0.00880n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474586
PNG
(CHEMBL80040)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1\C=C\c1ccncc1
Show InChI InChI=1S/C16H16ClN3O/c17-16-13(2-1-12-3-6-18-7-4-12)9-15(10-20-16)21-11-14-5-8-19-14/h1-4,6-7,9-10,14,19H,5,8,11H2/b2-1+/t14-/m0/s1
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0.00900n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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Article
PubMed
0.00900n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474588
PNG
(CHEMBL310197)
Show SMILES Fc1cc(\C=C\c2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
Show InChI InChI=1S/C17H17ClFN3O/c18-17-13(4-3-12-5-7-21-16(19)8-12)9-15(10-22-17)23-11-14-2-1-6-20-14/h3-5,7-10,14,20H,1-2,6,11H2/b4-3+/t14-/m0/s1
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0.00940n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474597
PNG
(CHEMBL83608)
Show SMILES Ic1ncc(OC[C@@H]2CCN2)cc1-c1cccnc1
Show InChI InChI=1S/C14H14IN3O/c15-14-13(10-2-1-4-16-7-10)6-12(8-18-14)19-9-11-3-5-17-11/h1-2,4,6-8,11,17H,3,5,9H2/t11-/m0/s1
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0.0120n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474581
PNG
(CHEMBL83986)
Show SMILES Fc1ccc(cn1)-c1cc(OC[C@@H]2CCCN2)cnc1Cl
Show InChI InChI=1S/C15H15ClFN3O/c16-15-13(10-3-4-14(17)19-7-10)6-12(8-20-15)21-9-11-2-1-5-18-11/h3-4,6-8,11,18H,1-2,5,9H2/t11-/m0/s1
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0.0180n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474580
PNG
(CHEMBL84154)
Show SMILES Clc1ncc(OC[C@@H]2CCCN2)cc1-c1ccc(Br)nc1
Show InChI InChI=1S/C15H15BrClN3O/c16-14-4-3-10(7-19-14)13-6-12(8-20-15(13)17)21-9-11-2-1-5-18-11/h3-4,6-8,11,18H,1-2,5,9H2/t11-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474599
PNG
(CHEMBL79737)
Show SMILES Clc1ncc(OC[C@@H]2CCCN2)cc1-c1cccnc1
Show InChI InChI=1S/C15H16ClN3O/c16-15-14(11-3-1-5-17-8-11)7-13(9-19-15)20-10-12-4-2-6-18-12/h1,3,5,7-9,12,18H,2,4,6,10H2/t12-/m0/s1
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0.0210n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50062639
PNG
(5-((S)-1-Azetidin-2-ylmethoxy)-2-chloro-pyridine |...)
Show SMILES Clc1ccc(OC[C@@H]2CCN2)cn1
Show InChI InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
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0.0340n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50066788
PNG
((S)-3-(azetidin-2-ylmethoxy)-2-fluoropyridine | 3-...)
Show SMILES Fc1ncccc1OC[C@@H]1CCN1
Show InChI InChI=1S/C9H11FN2O/c10-9-8(2-1-4-12-9)13-6-7-3-5-11-7/h1-2,4,7,11H,3,5-6H2/t7-/m0/s1
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0.0610n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50474589
PNG
(CHEMBL79854)
Show SMILES Fc1ncc(OC[C@@H]2CCN2)cc1-c1cccnc1
Show InChI InChI=1S/C14H14FN3O/c15-14-13(10-2-1-4-16-7-10)6-12(8-18-14)19-9-11-3-5-17-11/h1-2,4,6-8,11,17H,3,5,9H2/t11-/m0/s1
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0.0660n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature


J Med Chem 47: 2453-65 (2004)


Article DOI: 10.1021/jm030432v
BindingDB Entry DOI: 10.7270/Q21C20MJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%