BindingDB logo
myBDB logout

BDBM50296782 (1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl-8-azabicyclo[3.2.1]octane-2-carboxylate::CHEMBL538876::PE2I

SMILES: COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I

InChI Key: InChIKey=YYCOWMQMXNLRHZ-DXWKFQSLSA-N

Data: 7 KI  1 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50296782   
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


(Rattus norvegicus (rat))
BDBM50296782
PNG
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I
Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16+,17+,18-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
16n/an/an/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Displacement of [125I]PE2I from rat DAT


Bioorg Med Chem Lett 19: 4843-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.032
BindingDB Entry DOI: 10.7270/Q2VH5NWZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50296782
PNG
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I
Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16+,17+,18-/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
17n/an/an/an/an/an/an/an/a



University of Tours

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells


Bioorg Med Chem 20: 1388-95 (2012)


Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50296782
PNG
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I
Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16+,17+,18-/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
17n/an/an/an/an/an/an/an/a



Medical University of Vienna

Curated by ChEMBL


Assay Description
Binding affinity to DAT (unknown origin)


Bioorg Med Chem 21: 7562-9 (2013)


BindingDB Entry DOI: 10.7270/Q27P92BD
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50296782
PNG
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I
Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16+,17+,18-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
18n/an/an/an/an/an/an/an/a



University of Tours

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 147-52 (2006)


Article DOI: 10.1124/jpet.105.096792
BindingDB Entry DOI: 10.7270/Q2JW8CFZ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50296782
PNG
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I
Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16+,17+,18-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>500n/an/an/an/an/an/an/an/a



University of Tours

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human cloned NET receptor expressed in HEK293 cells


Bioorg Med Chem 20: 1388-95 (2012)


Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50296782
PNG
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I
Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16+,17+,18-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
500n/an/an/an/an/an/an/an/a



Medical University of Vienna

Curated by ChEMBL


Assay Description
Binding affinity to SERT (unknown origin)


Bioorg Med Chem 21: 7562-9 (2013)


BindingDB Entry DOI: 10.7270/Q27P92BD
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50296782
PNG
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I
Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16+,17+,18-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Medical University of Vienna

Curated by ChEMBL


Assay Description
Binding affinity to NET (unknown origin)


Bioorg Med Chem 21: 7562-9 (2013)


BindingDB Entry DOI: 10.7270/Q27P92BD
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50296782
PNG
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I
Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16+,17+,18-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 4n/an/an/an/an/a



Johannes Gutenberg University

Curated by ChEMBL


Assay Description
Binding affinity to rat DAT


Bioorg Med Chem Lett 22: 679-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.053
BindingDB Entry DOI: 10.7270/Q2ZW1N2D
More data for this
Ligand-Target Pair