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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 381.4
BDBM202516

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
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM202516
PNG
(US9238658, 39)
Show SMILES NC(=O)c1cccc(NC(=O)N2CCC(CC2)n2ncc3c(F)cccc23)c1
Show InChI InChI=1S/C20H20FN5O2/c21-17-5-2-6-18-16(17)12-23-26(18)15-7-9-25(10-8-15)20(28)24-14-4-1-3-13(11-14)19(22)27/h1-6,11-12,15H,7-10H2,(H2,22,27)(H,24,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 59n/an/an/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
The SCD1 enzymatic assay was done in a volume of 50 uL using 10 ug of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reac...


US Patent US9238658 (2016)


BindingDB Entry DOI: 10.7270/Q2930S1D
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM202516
PNG
(US9238658, 39)
Show SMILES NC(=O)c1cccc(NC(=O)N2CCC(CC2)n2ncc3c(F)cccc23)c1
Show InChI InChI=1S/C20H20FN5O2/c21-17-5-2-6-18-16(17)12-23-26(18)15-7-9-25(10-8-15)20(28)24-14-4-1-3-13(11-14)19(22)27/h1-6,11-12,15H,7-10H2,(H2,22,27)(H,24,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 88n/an/an/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
The SCD1 enzymatic assay was done in a volume of 50 uL using 10 ug of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reac...


US Patent US9238658 (2016)


BindingDB Entry DOI: 10.7270/Q2930S1D
More data for this
Ligand-Target Pair