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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Creatine kinase M'   
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
Creatine kinase M-type


(Oryctolagus cuniculus)
BDBM50370908
PNG
(CHEMBL373782)
Show SMILES OC(=O)c1ccc(o1)-c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H17NO5/c27-23(17-4-2-1-3-5-17)18-10-12-20(13-11-18)26-24(28)19-8-6-16(7-9-19)21-14-15-22(31-21)25(29)30/h1-15H,(H,26,28)(H,29,30)
PDB
MMDB

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2.50E+4n/an/an/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle creatine kinase by pH-stat assay


J Med Chem 50: 1865-75 (2007)

More data for this
Ligand-Target Pair
Creatine kinase M-type


(Oryctolagus cuniculus)
BDBM50370908
PNG
(CHEMBL373782)
Show SMILES OC(=O)c1ccc(o1)-c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H17NO5/c27-23(17-4-2-1-3-5-17)18-10-12-20(13-11-18)26-24(28)19-8-6-16(7-9-19)21-14-15-22(31-21)25(29)30/h1-15H,(H,26,28)(H,29,30)
PDB
MMDB

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7.00E+4n/an/an/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle creatine kinase-MgATP complex by pH-stat assay


J Med Chem 50: 1865-75 (2007)

More data for this
Ligand-Target Pair
Creatine kinase M


(Homo sapiens (Human))
BDBM50291548
PNG
(CHEMBL8056 | Phosphocreatine analogue)
Show SMILES CN(CC([O-])=O)C(=[NH2+])CP([O-])([O-])=O
Show InChI InChI=1S/C5H11N2O5P/c1-7(2-5(8)9)4(6)3-13(10,11)12/h6H,2-3H2,1H3,(H,8,9)(H2,10,11,12)/p-2
PDB
MMDB

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1.40E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against Creatine kinase (CK)


Bioorg Med Chem Lett 7: 1021-1026 (1997)

More data for this
Ligand-Target Pair
Creatine kinase M


(Homo sapiens (Human))
BDBM50291549
PNG
(CHEMBL8265 | Phosphocreatine analogue)
Show SMILES [O-]C(=O)CNC(=[NH2+])CP([O-])([O-])=O
Show InChI InChI=1S/C4H9N2O5P/c5-3(2-12(9,10)11)6-1-4(7)8/h1-2H2,(H2,5,6)(H,7,8)(H2,9,10,11)/p-2
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5.70E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against Creatine kinase(CK)


Bioorg Med Chem Lett 7: 1021-1026 (1997)

More data for this
Ligand-Target Pair
Creatine kinase M


(Homo sapiens (Human))
BDBM50291547
PNG
(CHEMBL8013 | Phosphocreatine analogue)
Show SMILES [O-]C(=O)CCNC(=[NH2+])CP([O-])([O-])=O
Show InChI InChI=1S/C5H11N2O5P/c6-4(3-13(10,11)12)7-2-1-5(8)9/h1-3H2,(H2,6,7)(H,8,9)(H2,10,11,12)/p-2
PDB
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3.70E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against Creatine kinase (CK)


Bioorg Med Chem Lett 7: 1021-1026 (1997)

More data for this
Ligand-Target Pair
Creatine kinase M-type


(Oryctolagus cuniculus)
BDBM50370908
PNG
(CHEMBL373782)
Show SMILES OC(=O)c1ccc(o1)-c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H17NO5/c27-23(17-4-2-1-3-5-17)18-10-12-20(13-11-18)26-24(28)19-8-6-16(7-9-19)21-14-15-22(31-21)25(29)30/h1-15H,(H,26,28)(H,29,30)
PDB
MMDB

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n/an/a 5.00E+4n/an/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle creatine kinase by pH-stat assay


J Med Chem 50: 1865-75 (2007)

More data for this
Ligand-Target Pair