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Compile Data Set for Download or QSAR

Found 1502 hits with Last Name = 'decker' and Initial = 'am'   
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
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302924
PNG
(2-(tert-Butylamino)-3',4'-dichloropentanophenone |...)
Show SMILES CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H21Cl2NO/c1-5-6-13(18-15(2,3)4)14(19)10-7-8-11(16)12(17)9-10/h7-9,13,18H,5-6H2,1-4H3
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43.7n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50581019
PNG
(CHEMBL5089949)
Show SMILES COC(=O)c1ccc(CCNC(=N)N\N=C\c2c[nH]c3c(C)cc(cc23)C#N)cc1
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69n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]R3/I5 from human RXFP3 expressed in human CHO-K1 cells incubated for 1 hr by microplate scintillation counting analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01081
BindingDB Entry DOI: 10.7270/Q2ZK5MJP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302927
PNG
(2-(N-tert-Butylamino)-3'-chloropentanophenone | 2-...)
Show SMILES CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C15H22ClNO/c1-5-7-13(17-15(2,3)4)14(18)11-8-6-9-12(16)10-11/h6,8-10,13,17H,5,7H2,1-4H3
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96n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302913
PNG
(2-(N-tert-Butylamino)-3'-chlorophenyl-4-methylpent...)
Show SMILES CC(C)CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C16H24ClNO/c1-11(2)9-14(18-16(3,4)5)15(19)12-7-6-8-13(17)10-12/h6-8,10-11,14,18H,9H2,1-5H3
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140n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Probable G-protein coupled receptor 88


(Homo sapiens (Human))
BDBM50064751
PNG
(CHEMBL3403780)
Show SMILES CCCC(C)COc1ccc(cc1)[C@H](CN)NC(=O)[C@@H](C)c1ccccc1 |r|
Show InChI InChI=1S/C23H32N2O2/c1-4-8-17(2)16-27-21-13-11-20(12-14-21)22(15-24)25-23(26)18(3)19-9-6-5-7-10-19/h5-7,9-14,17-18,22H,4,8,15-16,24H2,1-3H3,(H,25,26)/t17?,18-,22-/m0/s1
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219n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Probable G-protein coupled receptor 88


(Homo sapiens (Human))
BDBM50554975
PNG
(CHEMBL4595209)
Show SMILES COCc1ccc(cc1)-c1ccc(cc1)N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]1C[C@H]1c1ccccn1 |r|
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224n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50581009
PNG
(CHEMBL5094670)
Show SMILES COc1cc(C)c2[nH]cc(\C=N\NC(=N)NCCc3ccc(cc3)C#N)c2c1
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268n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]R3/I5 from human RXFP3 expressed in human CHO-K1 cells incubated for 1 hr by microplate scintillation counting analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01081
BindingDB Entry DOI: 10.7270/Q2ZK5MJP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50084717
PNG
((+)-(1R,2R,3S,5S)-methyl 3-(benzoyloxy)-8-methyl-8...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7|
Show InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11)16(19)22-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11?,13-,14?,15-/m0/s1
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272n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50526409
PNG
(CHEMBL4522365)
Show SMILES CCc1cc(O)cc2c(\C=N\NC(=N)NCCc3ccc(Cl)cc3)c[nH]c12
Show InChI InChI=1S/C20H22ClN5O/c1-2-14-9-17(27)10-18-15(11-24-19(14)18)12-25-26-20(22)23-8-7-13-3-5-16(21)6-4-13/h3-6,9-12,24,27H,2,7-8H2,1H3,(H3,22,23,26)/b25-12+
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274n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]R3/I5 from human RXFP3 expressed in human CHO-K1 cells incubated for 1 hr by microplate scintillation counting analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01081
BindingDB Entry DOI: 10.7270/Q2ZK5MJP
More data for this
Ligand-Target Pair
Probable G-protein coupled receptor 88


(Homo sapiens (Human))
BDBM50065915
PNG
(CHEMBL3401461)
Show SMILES CCCc1ccc(cc1)-c1ccc(cc1)N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]1C[C@H]1c1ccccn1 |r|
Show InChI InChI=1S/C30H37N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,4-5,8,19-20,31H2,1-3H3/t21-,26+,27+,28+/m0/s1
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277n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302914
PNG
(2-(tert-Butylamino)-3',4'-dichlorobutyrophenone | ...)
Show SMILES CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H19Cl2NO/c1-5-12(17-14(2,3)4)13(18)9-6-7-10(15)11(16)8-9/h6-8,12,17H,5H2,1-4H3
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278n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302932
PNG
(1-(3-chlorophenyl)-2-(cyclobutylamino)propan-1-one...)
Show SMILES CC(NC1CCC1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H16ClNO/c1-9(15-12-6-3-7-12)13(16)10-4-2-5-11(14)8-10/h2,4-5,8-9,12,15H,3,6-7H2,1H3
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343n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302931
PNG
(2-(N-tert-Butylamino)-3'-chlorohexanophenone | CHE...)
Show SMILES CCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C16H24ClNO/c1-5-6-10-14(18-16(2,3)4)15(19)12-8-7-9-13(17)11-12/h7-9,11,14,18H,5-6,10H2,1-4H3
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350n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50118105
PNG
(CHEMBL3613443)
Show SMILES CC(C)[C@@H](CN1CCC(CC1)c1cccc(F)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1S/C26H34FN3O2/c1-17(2)25(16-30-10-8-18(9-11-30)19-4-3-5-22(27)12-19)29-26(32)24-14-20-6-7-23(31)13-21(20)15-28-24/h3-7,12-13,17-18,24-25,28,31H,8-11,14-16H2,1-2H3,(H,29,32)/t24-,25-/m1/s1
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436n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-astemizole from human ERG


Bioorg Med Chem 23: 6379-88 (2015)


Article DOI: 10.1016/j.bmc.2015.08.025
BindingDB Entry DOI: 10.7270/Q2C24Z7Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302929
PNG
(2-(N-tert-Butylamino)-3'-chlorobutyrophenone | 2-(...)
Show SMILES CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C14H20ClNO/c1-5-12(16-14(2,3)4)13(17)10-7-6-8-11(15)9-10/h6-9,12,16H,5H2,1-4H3
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459n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302918
PNG
(2-(N-tert-Butylamino)-3',4'-dichloropropiophenone ...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3
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472n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Probable G-protein coupled receptor 88


(Homo sapiens (Human))
BDBM50610306
PNG
(CHEMBL5285428)
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487n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302909
PNG
(2-(N-tert-Butylamino)-3'-chlorooctanophenone | CHE...)
Show SMILES CCCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C18H28ClNO/c1-5-6-7-8-12-16(20-18(2,3)4)17(21)14-10-9-11-15(19)13-14/h9-11,13,16,20H,5-8,12H2,1-4H3
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510n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50302924
PNG
(2-(tert-Butylamino)-3',4'-dichloropentanophenone |...)
Show SMILES CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H21Cl2NO/c1-5-6-13(18-15(2,3)4)14(19)10-7-8-11(16)12(17)9-10/h7-9,13,18H,5-6H2,1-4H3
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520n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50084717
PNG
((+)-(1R,2R,3S,5S)-methyl 3-(benzoyloxy)-8-methyl-8...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7|
Show InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11)16(19)22-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11?,13-,14?,15-/m0/s1
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601n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Probable G-protein coupled receptor 88


(Homo sapiens (Human))
BDBM50064645
PNG
(CHEMBL3403768)
Show SMILES CCCC(C)COc1ccc(cc1)[C@H](CO)NC(=O)[C@@H](C)c1ccccc1 |r|
Show InChI InChI=1S/C23H31NO3/c1-4-8-17(2)16-27-21-13-11-20(12-14-21)22(15-25)24-23(26)18(3)19-9-6-5-7-10-19/h5-7,9-14,17-18,22,25H,4,8,15-16H2,1-3H3,(H,24,26)/t17?,18-,22-/m0/s1
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612n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302921
PNG
(2-(N-tert-Butylamino)-3'-chloroheptanophenone | CH...)
Show SMILES CCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C17H26ClNO/c1-5-6-7-11-15(19-17(2,3)4)16(20)13-9-8-10-14(18)12-13/h8-10,12,15,19H,5-7,11H2,1-4H3
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709n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50506615
PNG
(CHEMBL4452474)
Show SMILES Cl.Cl.COCc1ccc(cc1)-c1ccc(cc1)N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]1C[C@H]1c1ccccn1 |r|
Show InChI InChI=1S/C28H33N3O3.2ClH/c1-19(34-3)26(29)17-31(28(32)25-16-24(25)27-6-4-5-15-30-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-33-2;;/h4-15,19,24-26H,16-18,29H2,1-3H3;2*1H/t19-,24-,25-,26-;;/m1../s1
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750n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-Paroxetine from recombinant human full length SERT after 60 mins by scintillation counting


J Med Chem 61: 6748-6758 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00566
BindingDB Entry DOI: 10.7270/Q2H1358D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50118112
PNG
(CHEMBL3613444)
Show SMILES CC(C)[C@@H](CN1CCC(CC1)c1ccccc1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1S/C26H35N3O2/c1-18(2)25(17-29-12-10-20(11-13-29)19-6-4-3-5-7-19)28-26(31)24-15-21-8-9-23(30)14-22(21)16-27-24/h3-9,14,18,20,24-25,27,30H,10-13,15-17H2,1-2H3,(H,28,31)/t24-,25-/m1/s1
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777n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-astemizole from human ERG


Bioorg Med Chem 23: 6379-88 (2015)


Article DOI: 10.1016/j.bmc.2015.08.025
BindingDB Entry DOI: 10.7270/Q2C24Z7Z
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50084717
PNG
((+)-(1R,2R,3S,5S)-methyl 3-(benzoyloxy)-8-methyl-8...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7|
Show InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11)16(19)22-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11?,13-,14?,15-/m0/s1
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830n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302924
PNG
(2-(tert-Butylamino)-3',4'-dichloropentanophenone |...)
Show SMILES CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H21Cl2NO/c1-5-6-13(18-15(2,3)4)14(19)10-7-8-11(16)12(17)9-10/h7-9,13,18H,5-6H2,1-4H3
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842n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302914
PNG
(2-(tert-Butylamino)-3',4'-dichlorobutyrophenone | ...)
Show SMILES CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H19Cl2NO/c1-5-12(17-14(2,3)4)13(18)9-6-7-10(15)11(16)8-9/h6-8,12,17H,5H2,1-4H3
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860n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50048392
PNG
(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one...)
Show SMILES CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
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871n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50023181
PNG
(CHEMBL3298876)
Show SMILES CCNC(C)C(=O)c1ccccc1
Show InChI InChI=1S/C11H15NO/c1-3-12-9(2)11(13)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3
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1.01E+3n/an/an/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Inhibition of DAT (unknown origin)-mediated dopamine reuptake


ACS Med Chem Lett 5: 623-7 (2014)


Article DOI: 10.1021/ml500113s
BindingDB Entry DOI: 10.7270/Q2FN17SS
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302928
PNG
(1-(3-chlorophenyl)-2-(piperidin-1-yl)propan-1-one ...)
Show SMILES CC(N1CCCCC1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C14H18ClNO/c1-11(16-8-3-2-4-9-16)14(17)12-6-5-7-13(15)10-12/h5-7,10-11H,2-4,8-9H2,1H3
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1.15E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302917
PNG
(2-(N-tert-Butylamino)-3'-chloro-4'-methylpropiophe...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(C)c(Cl)c1
Show InChI InChI=1S/C14H20ClNO/c1-9-6-7-11(8-12(9)15)13(17)10(2)16-14(3,4)5/h6-8,10,16H,1-5H3
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1.15E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302907
PNG
(2-(N-Cyclopropylamino)-3-chloropropiophenone | CHE...)
Show SMILES CC(NC1CC1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C12H14ClNO/c1-8(14-11-5-6-11)12(15)9-3-2-4-10(13)7-9/h2-4,7-8,11,14H,5-6H2,1H3
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1.15E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50302927
PNG
(2-(N-tert-Butylamino)-3'-chloropentanophenone | 2-...)
Show SMILES CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C15H22ClNO/c1-5-7-13(17-15(2,3)4)14(18)11-8-6-9-12(16)10-11/h6,8-10,13,17H,5,7H2,1-4H3
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1.17E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302922
PNG
(1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)prop...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Br)c(C)c1
Show InChI InChI=1S/C14H20BrNO/c1-9-8-11(6-7-12(9)15)13(17)10(2)16-14(3,4)5/h6-8,10,16H,1-5H3
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1.22E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302918
PNG
(2-(N-tert-Butylamino)-3',4'-dichloropropiophenone ...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3
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1.48E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50118110
PNG
(CHEMBL3613449)
Show SMILES CCC(C)[C@@H](CN1CCC(C)(CC1)c1cccc(F)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1S/C28H38FN3O2/c1-4-19(2)26(31-27(34)25-15-20-8-9-24(33)14-21(20)17-30-25)18-32-12-10-28(3,11-13-32)22-6-5-7-23(29)16-22/h5-9,14,16,19,25-26,30,33H,4,10-13,15,17-18H2,1-3H3,(H,31,34)/t19?,25-,26-/m1/s1
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1.67E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-astemizole from human ERG


Bioorg Med Chem 23: 6379-88 (2015)


Article DOI: 10.1016/j.bmc.2015.08.025
BindingDB Entry DOI: 10.7270/Q2C24Z7Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302923
PNG
(2-(N-tert-Butylamino)-3'-chlorophenyl-4-cyclohexyl...)
Show SMILES CC(C)(C)NC(CCC1CCCCC1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C20H30ClNO/c1-20(2,3)22-18(13-12-15-8-5-4-6-9-15)19(23)16-10-7-11-17(21)14-16/h7,10-11,14-15,18,22H,4-6,8-9,12-13H2,1-3H3
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1.70E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50118111
PNG
(CHEMBL3613442)
Show SMILES CC(C)[C@@H](CN1CCC(CC1)c1cccc(O)c1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 |r|
Show InChI InChI=1S/C26H35N3O3/c1-17(2)25(16-29-10-8-18(9-11-29)19-4-3-5-22(30)12-19)28-26(32)24-14-20-6-7-23(31)13-21(20)15-27-24/h3-7,12-13,17-18,24-25,27,30-31H,8-11,14-16H2,1-2H3,(H,28,32)/t24-,25-/m1/s1
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1.73E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-astemizole from human ERG


Bioorg Med Chem 23: 6379-88 (2015)


Article DOI: 10.1016/j.bmc.2015.08.025
BindingDB Entry DOI: 10.7270/Q2C24Z7Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302922
PNG
(1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)prop...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Br)c(C)c1
Show InChI InChI=1S/C14H20BrNO/c1-9-8-11(6-7-12(9)15)13(17)10(2)16-14(3,4)5/h6-8,10,16H,1-5H3
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1.74E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50302932
PNG
(1-(3-chlorophenyl)-2-(cyclobutylamino)propan-1-one...)
Show SMILES CC(NC1CCC1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H16ClNO/c1-9(15-12-6-3-7-12)13(16)10-4-2-5-11(14)8-10/h2,4-5,8-9,12,15H,3,6-7H2,1H3
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1.80E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302910
PNG
(1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one ...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C13H18BrNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
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1.92E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302917
PNG
(2-(N-tert-Butylamino)-3'-chloro-4'-methylpropiophe...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(C)c(Cl)c1
Show InChI InChI=1S/C14H20ClNO/c1-9-6-7-11(8-12(9)15)13(17)10(2)16-14(3,4)5/h6-8,10,16H,1-5H3
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2.10E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302911
PNG
(2-(N-tert-Butylamino)-4'-chloropropiophenone | 2-(...)
Show SMILES CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,15H,1-4H3
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2.20E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302916
PNG
(1-(3-chlorophenyl)-2-(cyclopentylamino)propan-1-on...)
Show SMILES CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C14H18ClNO/c1-10(16-13-7-2-3-8-13)14(17)11-5-4-6-12(15)9-11/h4-6,9-10,13,16H,2-3,7-8H2,1H3
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2.20E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50302915
PNG
(2-(N,N-Diethylamino)-3'-chloropropiophenone | CHEM...)
Show SMILES CCN(CC)C(C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H18ClNO/c1-4-15(5-2)10(3)13(16)11-7-6-8-12(14)9-11/h6-10H,4-5H2,1-3H3
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2.21E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50302914
PNG
(2-(tert-Butylamino)-3',4'-dichlorobutyrophenone | ...)
Show SMILES CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H19Cl2NO/c1-5-12(17-14(2,3)4)13(18)9-6-7-10(15)11(16)8-9/h6-8,12,17H,5H2,1-4H3
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2.24E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50506615
PNG
(CHEMBL4452474)
Show SMILES Cl.Cl.COCc1ccc(cc1)-c1ccc(cc1)N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]1C[C@H]1c1ccccn1 |r|
Show InChI InChI=1S/C28H33N3O3.2ClH/c1-19(34-3)26(29)17-31(28(32)25-16-24(25)27-6-4-5-15-30-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-33-2;;/h4-15,19,24-26H,16-18,29H2,1-3H3;2*1H/t19-,24-,25-,26-;;/m1../s1
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2.29E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human full length KOR after 60 mins by radioligand-based scintillation counting


J Med Chem 61: 6748-6758 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00566
BindingDB Entry DOI: 10.7270/Q2H1358D
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50302913
PNG
(2-(N-tert-Butylamino)-3'-chlorophenyl-4-methylpent...)
Show SMILES CC(C)CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C16H24ClNO/c1-11(2)9-14(18-16(3,4)5)15(19)12-7-6-8-13(17)10-12/h6-8,10-11,14,18H,9H2,1-5H3
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2.30E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50526408
PNG
(CHEMBL4586446)
Show SMILES COc1cc(C)c2[nH]cc(\C=N\NC(=N)NCCc3ccc(Cl)c(Cl)c3)c2c1
Show InChI InChI=1S/C20H21Cl2N5O/c1-12-7-15(28-2)9-16-14(10-25-19(12)16)11-26-27-20(23)24-6-5-13-3-4-17(21)18(22)8-13/h3-4,7-11,25H,5-6H2,1-2H3,(H3,23,24,27)/b26-11+
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2.51E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]R3/I5 from human RXFP3 expressed in human CHO-K1 cells incubated for 1 hr by microplate scintillation counting analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01081
BindingDB Entry DOI: 10.7270/Q2ZK5MJP
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50302909
PNG
(2-(N-tert-Butylamino)-3'-chlorooctanophenone | CHE...)
Show SMILES CCCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C18H28ClNO/c1-5-6-7-8-12-16(20-18(2,3)4)17(21)14-10-9-11-15(19)13-14/h9-11,13,16,20H,5-8,12H2,1-4H3
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2.58E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells


J Med Chem 52: 6768-81 (2009)

Checked by Author
Article DOI: 10.1021/jm901189z
BindingDB Entry DOI: 10.7270/Q2ZK5HMB
More data for this
Ligand-Target Pair
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