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Compile Data Set for Download or QSAR

Found 10 hits from Beijing Normal University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
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2.42n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay


Bioorg Med Chem Lett 22: 4303-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.030
BindingDB Entry DOI: 10.7270/Q2XG9S50
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50386906
PNG
(CHEMBL2048520)
Show SMILES CN(CCCF)C[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2C
Show InChI InChI=1S/C19H28ClFN2/c1-22(11-3-10-21)13-18-17(14-4-6-15(20)7-5-14)12-16-8-9-19(18)23(16)2/h4-7,16-19H,3,8-13H2,1-2H3/t16-,17+,18-,19+/m0/s1
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2.64n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay


Bioorg Med Chem Lett 22: 4303-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.030
BindingDB Entry DOI: 10.7270/Q2XG9S50
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50386905
PNG
(CHEMBL2048519)
Show SMILES CN(CCF)C[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2C
Show InChI InChI=1S/C18H26ClFN2/c1-21(10-9-20)12-17-16(13-3-5-14(19)6-4-13)11-15-7-8-18(17)22(15)2/h3-6,15-18H,7-12H2,1-2H3/t15-,16+,17-,18+/m0/s1
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3.79n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay


Bioorg Med Chem Lett 22: 4303-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.030
BindingDB Entry DOI: 10.7270/Q2XG9S50
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50386907
PNG
(CHEMBL2048521)
Show SMILES CN(CCOCCF)C[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2C
Show InChI InChI=1S/C20H30ClFN2O/c1-23(10-12-25-11-9-22)14-19-18(15-3-5-16(21)6-4-15)13-17-7-8-20(19)24(17)2/h3-6,17-20H,7-14H2,1-2H3/t17-,18+,19-,20+/m0/s1
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4.63n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay


Bioorg Med Chem Lett 22: 4303-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.030
BindingDB Entry DOI: 10.7270/Q2XG9S50
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50386903
PNG
(CHEMBL559741)
Show SMILES Cc1ccc(cc1)[C@@H]1C[C@H]2CC[C@H]([C@H]1C(=O)OCCF)N2C\C=C\I
Show InChI InChI=1S/C20H25FINO2/c1-14-3-5-15(6-4-14)17-13-16-7-8-18(23(16)11-2-10-22)19(17)20(24)25-12-9-21/h2-6,10,16-19H,7-9,11-13H2,1H3/b10-2+/t16-,17+,18-,19+/m1/s1
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12n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Binding affinity to DAT


Bioorg Med Chem Lett 22: 4303-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.030
BindingDB Entry DOI: 10.7270/Q2XG9S50
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50386910
PNG
(CHEMBL2048524)
Show SMILES CN(C)C[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2CCF
Show InChI InChI=1S/C18H26ClFN2/c1-21(2)12-17-16(13-3-5-14(19)6-4-13)11-15-7-8-18(17)22(15)10-9-20/h3-6,15-18H,7-12H2,1-2H3/t15-,16+,17-,18+/m0/s1
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18.3n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay


Bioorg Med Chem Lett 22: 4303-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.030
BindingDB Entry DOI: 10.7270/Q2XG9S50
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50386911
PNG
(CHEMBL2048525)
Show SMILES CN(C)C[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2CCCF
Show InChI InChI=1S/C19H28ClFN2/c1-22(2)13-18-17(14-4-6-15(20)7-5-14)12-16-8-9-19(18)23(16)11-3-10-21/h4-7,16-19H,3,8-13H2,1-2H3/t16-,17+,18-,19+/m0/s1
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26.9n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay


Bioorg Med Chem Lett 22: 4303-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.030
BindingDB Entry DOI: 10.7270/Q2XG9S50
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50386909
PNG
(CHEMBL2048523)
Show SMILES CN(C)C(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2CCCF
Show InChI InChI=1S/C19H26ClFN2O/c1-22(2)19(24)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)23(15)11-3-10-21/h4-7,15-18H,3,8-12H2,1-2H3/t15-,16+,17+,18-/m0/s1
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135n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay


Bioorg Med Chem Lett 22: 4303-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.030
BindingDB Entry DOI: 10.7270/Q2XG9S50
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50386908
PNG
(CHEMBL2048522)
Show SMILES CN(C)C(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2CCF
Show InChI InChI=1S/C18H24ClFN2O/c1-21(2)18(23)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)22(14)10-9-20/h3-6,14-17H,7-11H2,1-2H3/t14-,15+,16+,17-/m0/s1
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699n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay


Bioorg Med Chem Lett 22: 4303-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.030
BindingDB Entry DOI: 10.7270/Q2XG9S50
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50386904
PNG
(CHEMBL2048526)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2C\C=C\I
Show InChI InChI=1S/C18H21ClINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1
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n/an/an/a 1.20n/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Binding affinity to DAT


Bioorg Med Chem Lett 22: 4303-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.030
BindingDB Entry DOI: 10.7270/Q2XG9S50
More data for this
Ligand-Target Pair