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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 3444   
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
Glycogen Phosphorylase (PYGM)


(Oryctolagus cuniculus (rabbit))
BDBM34110
PNG
(glucopyranosylidene-spiro-isoxazoline, 4e)
Show SMILES OC[C@H]1O[C@@]2(CC(=NO2)c2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C18H19NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,14-17,20-23H,8-9H2/t14-,15-,16+,17-,18-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
630 -36.0n/an/an/an/an/a6.830



Universite de Lyon



Assay Description
Phosphorylase activity was measured in the direction of glycogen synthesis by the release of orthophosphate from Glc-1-P. The enzyme was assayed in g...


Bioorg Med Chem 17: 7368-80 (2009)


Article DOI: 10.1016/j.bmc.2009.08.060
BindingDB Entry DOI: 10.7270/Q28P5XV8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glycogen Phosphorylase (PYGM)


(Oryctolagus cuniculus (rabbit))
BDBM34106
PNG
(glucopyranosylidene-spiro-isoxazoline, 4a)
Show SMILES COc1ccc(cc1)C1=NO[C@@]2(C1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Show InChI InChI=1S/C15H19NO7/c1-21-9-4-2-8(3-5-9)10-6-15(23-16-10)14(20)13(19)12(18)11(7-17)22-15/h2-5,11-14,17-20H,6-7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
6.60E+3 -30.1n/an/an/an/an/a6.830



Universite de Lyon



Assay Description
Phosphorylase activity was measured in the direction of glycogen synthesis by the release of orthophosphate from Glc-1-P. The enzyme was assayed in g...


Bioorg Med Chem 17: 7368-80 (2009)


Article DOI: 10.1016/j.bmc.2009.08.060
BindingDB Entry DOI: 10.7270/Q28P5XV8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen Phosphorylase (PYGM)


(Oryctolagus cuniculus (rabbit))
BDBM34107
PNG
(glucopyranosylidene-spiro-isoxazoline, 4b)
Show SMILES Cc1ccc(cc1)C1=NO[C@@]2(C1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Show InChI InChI=1S/C15H19NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,11-14,17-20H,6-7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.90E+3 -29.6n/an/an/an/an/a6.830



Universite de Lyon



Assay Description
Phosphorylase activity was measured in the direction of glycogen synthesis by the release of orthophosphate from Glc-1-P. The enzyme was assayed in g...


Bioorg Med Chem 17: 7368-80 (2009)


Article DOI: 10.1016/j.bmc.2009.08.060
BindingDB Entry DOI: 10.7270/Q28P5XV8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glycogen Phosphorylase (PYGM)


(Oryctolagus cuniculus (rabbit))
BDBM34108
PNG
(glucopyranosylidene-spiro-isoxazoline, 4c)
Show SMILES OC[C@H]1O[C@@]2(CC(=NO2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
1.96E+4 -27.3n/an/an/an/an/a6.830



Universite de Lyon



Assay Description
Phosphorylase activity was measured in the direction of glycogen synthesis by the release of orthophosphate from Glc-1-P. The enzyme was assayed in g...


Bioorg Med Chem 17: 7368-80 (2009)


Article DOI: 10.1016/j.bmc.2009.08.060
BindingDB Entry DOI: 10.7270/Q28P5XV8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen Phosphorylase (PYGM)


(Oryctolagus cuniculus (rabbit))
BDBM34109
PNG
(glucopyranosylidene-spiro-isoxazoline, 4d)
Show SMILES OC[C@H]1O[C@@]2(CC(=NO2)c2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C14H16N2O8/c17-6-10-11(18)12(19)13(20)14(23-10)5-9(15-24-14)7-1-3-8(4-2-7)16(21)22/h1-4,10-13,17-20H,5-6H2/t10-,11-,12+,13-,14-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
9.25E+4 -23.4n/an/an/an/an/a6.830



Universite de Lyon



Assay Description
Phosphorylase activity was measured in the direction of glycogen synthesis by the release of orthophosphate from Glc-1-P. The enzyme was assayed in g...


Bioorg Med Chem 17: 7368-80 (2009)


Article DOI: 10.1016/j.bmc.2009.08.060
BindingDB Entry DOI: 10.7270/Q28P5XV8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)