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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 348.5
BDBM502074
Wt: 348.5
BDBM502075

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)
BDBM502074
PNG
(US11028083, Example 65a)
Show SMILES CNCCN(C)Cc1nn2CCCc2c1[C@H]1CCC(C)(COC)CC1 |r,wU:15.16,(7.44,-.39,;6.1,.38,;4.77,-.39,;3.44,.38,;2.1,-.39,;2.1,-1.93,;.77,.38,;-.56,-.39,;-.09,-1.86,;-1.33,-2.76,;-1.81,-4.23,;-3.35,-4.23,;-3.83,-2.76,;-2.58,-1.86,;-2.1,-.39,;-3.44,.38,;-4.77,-.39,;-6.1,.38,;-6.1,1.92,;-7.44,1.15,;-6.1,3.46,;-7.44,4.23,;-8.77,3.46,;-4.77,2.69,;-3.44,1.92,)|
Show InChI InChI=1S/C20H36N4O/c1-20(15-25-4)9-7-16(8-10-20)19-17(14-23(3)13-11-21-2)22-24-12-5-6-18(19)24/h16,21H,5-15H2,1-4H3/t16-,20?
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 34n/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)
BDBM502075
PNG
(US11028083, Example 65b)
Show SMILES CNCCN(C)Cc1nn2CCCc2c1[C@H]1CCC(C)(COC)CC1 |r,wD:15.16,(7.44,-.39,;6.1,.38,;4.77,-.39,;3.44,.38,;2.1,-.39,;2.1,-1.93,;.77,.38,;-.56,-.39,;-.09,-1.86,;-1.33,-2.76,;-1.81,-4.23,;-3.35,-4.23,;-3.83,-2.76,;-2.58,-1.86,;-2.1,-.39,;-3.44,.38,;-3.44,1.92,;-4.77,2.69,;-6.1,1.92,;-7.44,1.15,;-6.1,3.46,;-7.44,4.23,;-8.77,3.46,;-6.1,.38,;-4.77,-.39,)|
Show InChI InChI=1S/C20H36N4O/c1-20(15-25-4)9-7-16(8-10-20)19-17(14-23(3)13-11-21-2)22-24-12-5-6-18(19)24/h16,21H,5-15H2,1-4H3/t16-,20?
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 40n/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