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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 376.5
BDBM502002
Wt: 376.5
BDBM502126

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)
BDBM502126
PNG
(US11028083, Example 94a)
Show SMILES CCOC[C@@]1(CC)CC[C@@H](CC1)c1c(CN(C)CCNC)nn2CCCc12 |r,wU:4.4,9.12,wD:4.3,(-2.1,4.26,;-3.44,3.49,;-4.77,4.26,;-6.1,3.49,;-6.1,1.95,;-7.44,1.18,;-7.44,-.36,;-6.1,.41,;-4.77,-.36,;-3.44,.41,;-3.44,1.95,;-4.77,2.72,;-2.1,-.36,;-.56,-.28,;.77,.49,;2.1,-.28,;2.1,-1.82,;3.44,.49,;4.77,-.28,;6.1,.49,;7.44,-.28,;-.01,-1.72,;-1.21,-2.69,;-1.61,-4.18,;-3.15,-4.26,;-3.7,-2.82,;-2.5,-1.85,)|
Show InChI InChI=1S/C22H40N4O/c1-5-22(17-27-6-2)11-9-18(10-12-22)21-19(16-25(4)15-13-23-3)24-26-14-7-8-20(21)26/h18,23H,5-17H2,1-4H3/t18-,22-
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 43n/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)
BDBM502002
PNG
(US11028083, Example 1a)
Show SMILES CCOC[C@@]1(CC)CC[C@@H](CC1)c1c(CN(C)CCNC)nn2CCCc12 |r,wU:4.3,wD:4.4,9.12,(-1.44,13.14,;-2.77,12.37,;-4.1,13.14,;-5.44,12.37,;-5.44,10.83,;-6.77,10.06,;-8.1,10.83,;-4.1,11.6,;-2.77,10.83,;-2.77,9.29,;-4.1,8.52,;-5.44,9.29,;-1.44,8.52,;.1,8.6,;1.44,9.37,;2.77,8.6,;2.77,7.06,;4.1,9.37,;5.44,8.6,;6.77,9.37,;8.1,8.6,;.65,7.16,;-.54,6.19,;-.94,4.7,;-2.48,4.62,;-3.03,6.06,;-1.83,7.03,)|
Show InChI InChI=1S/C22H40N4O/c1-5-22(17-27-6-2)11-9-18(10-12-22)21-19(16-25(4)15-13-23-3)24-26-14-7-8-20(21)26/h18,23H,5-17H2,1-4H3/t18-,22-
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 93n/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