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BDBM50023173 CHEMBL3298866

SMILES: OC(=O)\C=C\C(O)=O.CC(NC1CC1)C(=O)c1cccc(C)c1

InChI Key: InChIKey=XZZAUYYNSPXRGC-WLHGVMLRSA-N

Data: 1 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50023173   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50023173
PNG
(CHEMBL3298866)
Show SMILES OC(=O)\C=C\C(O)=O.CC(NC1CC1)C(=O)c1cccc(C)c1
Show InChI InChI=1S/C13H17NO.C4H4O4/c1-9-4-3-5-11(8-9)13(15)10(2)14-12-6-7-12;5-3(6)1-2-4(7)8/h3-5,8,10,12,14H,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
PDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
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Similars

Article
PubMed
n/an/an/an/a 1.07E+3n/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Induction of SERT-mediated serotonin release in rat synaptosomes


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


(Rattus norvegicus (rat))
BDBM50023173
PNG
(CHEMBL3298866)
Show SMILES OC(=O)\C=C\C(O)=O.CC(NC1CC1)C(=O)c1cccc(C)c1
Show InChI InChI=1S/C13H17NO.C4H4O4/c1-9-4-3-5-11(8-9)13(15)10(2)14-12-6-7-12;5-3(6)1-2-4(7)8/h3-5,8,10,12,14H,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Inhibition of DAT-mediated dopamine uptake in rat synaptosomes


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