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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 538.6
BDBM464424
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Neutral amino acid transporter B(0)


(Homo sapiens (Human))
BDBM464424
PNG
(US10793514, Compound 17)
Show SMILES Cc1cccc(COc2ccccc2CN(CC[C@@H](N)C(O)=O)Cc2ccccc2OCc2cccc(C)c2)c1 |r|
Show InChI InChI=1S/C34H38N2O4/c1-25-9-7-11-27(19-25)23-39-32-15-5-3-13-29(32)21-36(18-17-31(35)34(37)38)22-30-14-4-6-16-33(30)40-24-28-12-8-10-26(2)20-28/h3-16,19-20,31H,17-18,21-24,35H2,1-2H3,(H,37,38)/t31-/m1/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 9.00E+3n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
Live-cell amino acid uptake assays using HEK293 cells were carried out in 96-well plates (CulturPlate-96, Perkin Elmer). 96-well plates were coated w...


US Patent US10793514 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4V1N
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM464424
PNG
(US10793514, Compound 17)
Show SMILES Cc1cccc(COc2ccccc2CN(CC[C@@H](N)C(O)=O)Cc2ccccc2OCc2cccc(C)c2)c1 |r|
Show InChI InChI=1S/C34H38N2O4/c1-25-9-7-11-27(19-25)23-39-32-15-5-3-13-29(32)21-36(18-17-31(35)34(37)38)22-30-14-4-6-16-33(30)40-24-28-12-8-10-26(2)20-28/h3-16,19-20,31H,17-18,21-24,35H2,1-2H3,(H,37,38)/t31-/m1/s1
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
US Patent
n/an/a 9.60E+3n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
Live-cell amino acid uptake assays using HEK293 cells were carried out in 96-well plates (CulturPlate-96, Perkin Elmer). 96-well plates were coated w...


US Patent US10793514 (2020)


BindingDB Entry DOI: 10.7270/Q2TT4V1N
More data for this
Ligand-Target Pair