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2 similar compounds to monomer 50304049

Compile data set for download or QSAR
Wt: 736.7
BDBM50304046
Wt: 666.6
BDBM50304050

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50304046,50304050   
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 serotonin transporter


(Homo sapiens (Human))
BDBM50304046
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1S/C40H51Cl2N5O4/c1-45-31-16-18-35(45)37(33(22-31)26-8-12-28(41)13-9-26)39(48)50-21-7-5-3-4-6-20-47-24-30(43-44-47)25-51-40(49)38-34(27-10-14-29(42)15-11-27)23-32-17-19-36(38)46(32)2/h8-15,24,31-38H,3-7,16-23,25H2,1-2H3/t31?,32?,33-,34-,35?,36?,37-,38+/m1/s1
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PubMed
3.5n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50304046
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1S/C40H51Cl2N5O4/c1-45-31-16-18-35(45)37(33(22-31)26-8-12-28(41)13-9-26)39(48)50-21-7-5-3-4-6-20-47-24-30(43-44-47)25-51-40(49)38-34(27-10-14-29(42)15-11-27)23-32-17-19-36(38)46(32)2/h8-15,24,31-38H,3-7,16-23,25H2,1-2H3/t31?,32?,33-,34-,35?,36?,37-,38+/m1/s1
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PubMed
3.90n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50304050
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1S/C35H41Cl2N5O4/c1-40-26-11-13-30(40)32(28(17-26)21-3-7-23(36)8-4-21)34(43)45-16-15-42-19-25(38-39-42)20-46-35(44)33-29(22-5-9-24(37)10-6-22)18-27-12-14-31(33)41(27)2/h3-10,19,26-33H,11-18,20H2,1-2H3/t26?,27?,28-,29-,30?,31?,32-,33+/m1/s1
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16n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50304046
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1S/C40H51Cl2N5O4/c1-45-31-16-18-35(45)37(33(22-31)26-8-12-28(41)13-9-26)39(48)50-21-7-5-3-4-6-20-47-24-30(43-44-47)25-51-40(49)38-34(27-10-14-29(42)15-11-27)23-32-17-19-36(38)46(32)2/h8-15,24,31-38H,3-7,16-23,25H2,1-2H3/t31?,32?,33-,34-,35?,36?,37-,38+/m1/s1
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20n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50304050
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1S/C35H41Cl2N5O4/c1-40-26-11-13-30(40)32(28(17-26)21-3-7-23(36)8-4-21)34(43)45-16-15-42-19-25(38-39-42)20-46-35(44)33-29(22-5-9-24(37)10-6-22)18-27-12-14-31(33)41(27)2/h3-10,19,26-33H,11-18,20H2,1-2H3/t26?,27?,28-,29-,30?,31?,32-,33+/m1/s1
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Article
PubMed
27n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50304050
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1S/C35H41Cl2N5O4/c1-40-26-11-13-30(40)32(28(17-26)21-3-7-23(36)8-4-21)34(43)45-16-15-42-19-25(38-39-42)20-46-35(44)33-29(22-5-9-24(37)10-6-22)18-27-12-14-31(33)41(27)2/h3-10,19,26-33H,11-18,20H2,1-2H3/t26?,27?,28-,29-,30?,31?,32-,33+/m1/s1
Reactome pathway
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PC cid
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UniChem

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Article
PubMed
120n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair