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Articleid 50030071

Compile data set for download or QSAR
Found 4 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
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50450532
PNG
(CHEMBL2308105)
Show SMILES Fc1ccc(cc1)C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCCc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C30H33F2NO/c31-25-13-9-23(10-14-25)30(24-11-15-26(32)16-12-24)34-29-20-27-17-18-28(21-29)33(27)19-5-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-16,27-30H,4-5,8,17-21H2/t27-,28+,29+
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Article
8.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards dopamine transporter in rat caudate putamen


Bioorg Med Chem Lett 7: 3027-3032 (1997)


Article DOI: 10.1016/S0960-894X(97)10139-1
BindingDB Entry DOI: 10.7270/Q2MP538T
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50450529
PNG
(CHEMBL3084934)
Show SMILES [O-][N+](=O)c1ccc(CCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)OC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C30H32F2N2O3/c31-24-10-6-22(7-11-24)30(23-8-12-25(32)13-9-23)37-29-19-27-16-17-28(20-29)33(27)18-2-1-3-21-4-14-26(15-5-21)34(35)36/h4-15,27-30H,1-3,16-20H2/t27-,28+,29+
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Article
20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards dopamine transporter in rat caudate putamen


Bioorg Med Chem Lett 7: 3027-3032 (1997)


Article DOI: 10.1016/S0960-894X(97)10139-1
BindingDB Entry DOI: 10.7270/Q2MP538T
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50450531
PNG
(CHEMBL3084929)
Show SMILES Nc1ccc(CCCCN2[C@H]3CC[C@@H]2C[C@@H](C3)OC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C30H34F2N2O/c31-24-10-6-22(7-11-24)30(23-8-12-25(32)13-9-23)35-29-19-27-16-17-28(20-29)34(27)18-2-1-3-21-4-14-26(33)15-5-21/h4-15,27-30H,1-3,16-20,33H2/t27-,28+,29+
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Article
30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards dopamine transporter in rat caudate putamen


Bioorg Med Chem Lett 7: 3027-3032 (1997)


Article DOI: 10.1016/S0960-894X(97)10139-1
BindingDB Entry DOI: 10.7270/Q2MP538T
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50450530
PNG
(CHEMBL3084932)
Show SMILES Fc1ccc(cc1)C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCCc1ccc(N=[N+]=[N-])c(I)c1)c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2IN4O/c31-23-9-5-21(6-10-23)30(22-7-11-24(32)12-8-22)38-27-18-25-13-14-26(19-27)37(25)16-2-1-3-20-4-15-29(35-36-34)28(33)17-20/h4-12,15,17,25-27,30H,1-3,13-14,16,18-19H2/t25-,26+,27+
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Article
159n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards dopamine transporter in rat caudate putamen


Bioorg Med Chem Lett 7: 3027-3032 (1997)


Article DOI: 10.1016/S0960-894X(97)10139-1
BindingDB Entry DOI: 10.7270/Q2MP538T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%