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BDBM27726 (2S,3R)-3-(tert-butoxy)-2-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)formamido]butanoic acid::CHEMBL473851::anthranilimide based compound, 2

SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(O)=O

InChI Key: InChIKey=SIVVDUDKHBTSKI-HELDMSEGNA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 27726   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glycogen Phosphorylase (PYGL)


(Homo sapiens (human))
BDBM27726
PNG
((2S,3R)-3-(tert-butoxy)-2-[(3-{[(2,4,6-trimethylph...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(O)=O |r|
Show InChI InChI=1/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/s2
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Article
PubMed
n/an/a 7n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen Phosphorylase (PYGL)


(Homo sapiens (human))
BDBM27726
PNG
((2S,3R)-3-(tert-butoxy)-2-[(3-{[(2,4,6-trimethylph...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(O)=O |r|
Show InChI InChI=1/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/s2
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM27726
PNG
((2S,3R)-3-(tert-butoxy)-2-[(3-{[(2,4,6-trimethylph...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(O)=O |r|
Show InChI InChI=1/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/s2
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PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Glycogen Phosphorylase (PYGL)


(Homo sapiens (human))
BDBM27726
PNG
((2S,3R)-3-(tert-butoxy)-2-[(3-{[(2,4,6-trimethylph...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(O)=O |r|
Show InChI InChI=1/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/s2
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Article
PubMed
n/an/a 139n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)