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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Pantetheinase' and Ligand = 'BDBM480932'   
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))		BDBM480932
PNG
(US10906888, Example 146)
Show SMILES C[C@@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.10n/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
Pantetheinase


(Homo sapiens (Human))		BDBM480932
PNG
(US10906888, Example 146)
Show SMILES C[C@@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 31.3n/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