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PDB code 4FST

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Serine/threonine-protein kinase Chk1

  (269/269 = 100%)
(Homo sapiens)
BDBM50221589
PNG
(4-((6,7-dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-...)
Show SMILES COc1cc2Cc3c(n[nH]c3C#Cc3ccc(O)c(OC)c3)-c2cc1OC
Show InChI InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23)
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5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


J Med Chem 52: 3159-65 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1

  (269/269 = 100%)
(Homo sapiens)
BDBM50221589
PNG
(4-((6,7-dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-...)
Show SMILES COc1cc2Cc3c(n[nH]c3C#Cc3ccc(O)c(OC)c3)-c2cc1OC
Show InChI InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 5944-51 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1

  (269/269 = 100%)
(Homo sapiens)
BDBM50221589
PNG
(4-((6,7-dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-...)
Show SMILES COc1cc2Cc3c(n[nH]c3C#Cc3ccc(O)c(OC)c3)-c2cc1OC
Show InChI InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output