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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Pantetheinase' and Ligand = 'BDBM480971'   
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
Pantetheinase


(Homo sapiens (Human))		BDBM480971
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[1-(pyrimidin-5-y...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C20H24N6O2/c27-17(26-6-3-19(13-26)4-7-28-8-5-19)15-9-23-18(24-10-15)25-20(1-2-20)16-11-21-14-22-12-16/h9-12,14H,1-8,13H2,(H,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.277n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluti...

US Patent US10906888 (2021)


BindingDB Entry DOI: 10.7270/Q2QN69WB
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480971
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[1-(pyrimidin-5-y...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C20H24N6O2/c27-17(26-6-3-19(13-26)4-7-28-8-5-19)15-9-23-18(24-10-15)25-20(1-2-20)16-11-21-14-22-12-16/h9-12,14H,1-8,13H2,(H,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.280n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair