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BDBM50310652 (S)-3-chloro-N-isobutyl-2-methyl-N-(pyrrolidin-3-yl)benzamide::CHEMBL1078162

SMILES: CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1C

InChI Key: InChIKey=VJADHLVJCCCGKY-ZDUSSCGKSA-N

Data: 3 KI  1 IC50

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 4 hits for monomerid = 50310652   
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))
BDBM50310652
PNG
((S)-3-chloro-N-isobutyl-2-methyl-N-(pyrrolidin-3-y...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1C |r|
Show InChI InChI=1S/C16H23ClN2O/c1-11(2)10-19(13-7-8-18-9-13)16(20)14-5-4-6-15(17)12(14)3/h4-6,11,13,18H,7-10H2,1-3H3/t13-/m0/s1
PDB

KEGG

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50310652
PNG
((S)-3-chloro-N-isobutyl-2-methyl-N-(pyrrolidin-3-y...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1C |r|
Show InChI InChI=1S/C16H23ClN2O/c1-11(2)10-19(13-7-8-18-9-13)16(20)14-5-4-6-15(17)12(14)3/h4-6,11,13,18H,7-10H2,1-3H3/t13-/m0/s1
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KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
29n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50310652
PNG
((S)-3-chloro-N-isobutyl-2-methyl-N-(pyrrolidin-3-y...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1C |r|
Show InChI InChI=1S/C16H23ClN2O/c1-11(2)10-19(13-7-8-18-9-13)16(20)14-5-4-6-15(17)12(14)3/h4-6,11,13,18H,7-10H2,1-3H3/t13-/m0/s1
NCI pathway
Reactome pathway
KEGG

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PC cid
PC sid
UniChem
Article
PubMed
516n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50310652
PNG
((S)-3-chloro-N-isobutyl-2-methyl-N-(pyrrolidin-3-y...)
Show SMILES CC(C)CN([C@H]1CCNC1)C(=O)c1cccc(Cl)c1C |r|
Show InChI InChI=1S/C16H23ClN2O/c1-11(2)10-19(13-7-8-18-9-13)16(20)14-5-4-6-15(17)12(14)3/h4-6,11,13,18H,7-10H2,1-3H3/t13-/m0/s1
PDB
MMDB

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PubMed
n/an/a 5.24E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 19: 5078-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.049
BindingDB Entry DOI: 10.7270/Q2JQ115V
More data for this
Ligand-Target Pair