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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 374.5
BDBM502006
Wt: 374.5
BDBM502130

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
Protein arginine N-methyltransferase 1


(Homo sapiens)
BDBM502130
PNG
(US11028083, Example 96a)
Show SMILES CNCCN(C)Cc1nn2CCCc2c1[C@H]1CC[C@]2(CC(C)(C)CO2)CC1 |r,wU:15.16,18.26,(4.05,-5.18,;5.38,-4.41,;5.38,-2.87,;4.05,-2.1,;4.05,-.56,;5.38,.21,;2.71,.21,;1.38,-.56,;1.93,-1.99,;.73,-2.96,;.34,-4.45,;-1.2,-4.53,;-1.75,-3.09,;-.56,-2.12,;-.16,-.64,;-1.49,.13,;-2.83,-.64,;-4.16,.13,;-4.16,1.67,;-4.16,3.21,;-5.62,3.69,;-5.23,5.18,;-6.71,4.78,;-6.53,2.44,;-5.62,1.2,;-2.83,2.44,;-1.49,1.67,)|
Show InChI InChI=1S/C22H38N4O/c1-21(2)15-22(27-16-21)9-7-17(8-10-22)20-18(14-25(4)13-11-23-3)24-26-12-5-6-19(20)26/h17,23H,5-16H2,1-4H3/t17-,22+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 46n/an/an/an/an/an/a



Board of Regents, The University of Texas System

US Patent


Assay Description
This enzymatic assay was performed in a 384 well, white, low volume plate (PerkinElmer, Catalog 6008289) with assay buffer consisting of 50 mM Hepes ...


US Patent US11028083 (2021)


BindingDB Entry DOI: 10.7270/Q2B27ZFG
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Homo sapiens)
BDBM502006
PNG
(US11028083, Example 3b)
Show SMILES CNCCN(C)Cc1nn2CCCc2c1[C@H]1CC[C@]2(CC(C)(C)CO2)CC1 |r,wD:15.16,18.26,(8.05,5.22,;6.71,5.99,;5.38,5.22,;4.05,5.99,;2.71,5.22,;2.71,3.68,;1.38,5.99,;.05,5.22,;.6,3.78,;-.6,2.81,;-1,1.33,;-2.54,1.25,;-3.09,2.68,;-1.89,3.65,;-1.49,5.14,;-2.83,5.91,;-2.83,7.45,;-4.16,8.22,;-5.49,7.45,;-5.49,8.99,;-6.96,9.47,;-8.05,10.56,;-6.56,10.95,;-7.86,8.22,;-6.96,6.97,;-5.49,5.91,;-4.16,5.14,)|
Show InChI InChI=1S/C22H38N4O/c1-21(2)15-22(27-16-21)9-7-17(8-10-22)20-18(14-25(4)13-11-23-3)24-26-12-5-6-19(20)26/h17,23H,5-16H2,1-4H3/t17-,22+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 125n/an/an/an/an/an/a



Board of Regents, The University of Texas System

US Patent


Assay Description
This enzymatic assay was performed in a 384 well, white, low volume plate (PerkinElmer, Catalog 6008289) with assay buffer consisting of 50 mM Hepes ...


US Patent US11028083 (2021)


BindingDB Entry DOI: 10.7270/Q2B27ZFG
More data for this
Ligand-Target Pair