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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'High affinity choline transporter 1' and Ligand = 'BDBM87576'   
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
High affinity choline transporter 1


(Homo sapiens (Human))
BDBM87576
PNG
(MLS001100779 | N-[(3-ethyl-1,2-oxazol-5-yl)methyl]...)
Show SMILES CCc1cc(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)on1
Show InChI InChI=1S/C22H31N3O4/c1-5-17-13-19(29-24-17)14-23-22(26)16-6-7-20(27-4)21(12-16)28-18-8-10-25(11-9-18)15(2)3/h6-7,12-13,15,18H,5,8-11,14H2,1-4H3,(H,23,26)
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PC cid
PC sid
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PCBioAssay
n/an/a 18.9n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High affinity choline transporter 1


(Homo sapiens (Human))
BDBM87576
PNG
(MLS001100779 | N-[(3-ethyl-1,2-oxazol-5-yl)methyl]...)
Show SMILES CCc1cc(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)on1
Show InChI InChI=1S/C22H31N3O4/c1-5-17-13-19(29-24-17)14-23-22(26)16-6-7-20(27-4)21(12-16)28-18-8-10-25(11-9-18)15(2)3/h6-7,12-13,15,18H,5,8-11,14H2,1-4H3,(H,23,26)
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PC cid
PC sid
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Article
PubMed
n/an/a 600n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay


Bioorg Med Chem Lett 25: 1757-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.058
BindingDB Entry DOI: 10.7270/Q24J0GTX
More data for this
Ligand-Target Pair