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PDB code 2W0J

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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
Checkpoint Kinase (Chk2)

  (323/323 = 100%)
(Homo sapiens (Human))
BDBM34063
PNG
(DDUG | NSC 109555 | diacetyldiphenylurea bisguanyl...)
Show SMILES [#6]-[#6](=[#7]\[#7]=[#6](/[#7])-[#7])-c1ccc(-[#7]-[#6](=O)-[#7]-c2ccc(cc2)-[#6](-[#6])=[#7]\[#7]=[#6](/[#7])-[#7])cc1 |w:2.2,23.24|
Show InChI InChI=1S/C19H24N10O/c1-11(26-28-17(20)21)13-3-7-15(8-4-13)24-19(30)25-16-9-5-14(6-10-16)12(2)27-29-18(22)23/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30)/b26-11+,27-12+
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PC cid
PC sid
PDB
UniChem

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AffyNet 
PDB
Article
PubMed
n/an/a 200n/an/an/an/a7.223



NIH



Assay Description
The IMAP Screening Express Kit (Molecular Devices, Sunnyvale, CA) was used for the high-throughput screening experiments. Compounds from the Developm...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Checkpoint Kinase (Chk2)

  (323/323 = 100%)
(Homo sapiens (Human))
BDBM34063
PNG
(DDUG | NSC 109555 | diacetyldiphenylurea bisguanyl...)
Show SMILES [#6]-[#6](=[#7]\[#7]=[#6](/[#7])-[#7])-c1ccc(-[#7]-[#6](=O)-[#7]-c2ccc(cc2)-[#6](-[#6])=[#7]\[#7]=[#6](/[#7])-[#7])cc1 |w:2.2,23.24|
Show InChI InChI=1S/C19H24N10O/c1-11(26-28-17(20)21)13-3-7-15(8-4-13)24-19(30)25-16-9-5-14(6-10-16)12(2)27-29-18(22)23/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30)/b26-11+,27-12+
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PDB
Article
PubMed
n/an/a 240n/an/an/an/a7.530



NIH



Assay Description
NSC 109555 was diluted in water. All other drugs were dissolved in DMSO, in which case the final DMSO concentration in reactions was 10%, and the con...


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

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