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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Pantetheinase' and Ligand = 'BDBM394644'   
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))
BDBM394644
PNG
(3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4.10n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...


Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))
BDBM394644
PNG
(3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.10n/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


(Mus musculus)
BDBM394644
PNG
(3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse vanin-1


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))
BDBM394644
PNG
(3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 7n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...


Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))
BDBM394644
PNG
(3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate ad...


Citation and Details

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