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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 499.9
BDBM379090

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM379090
PNG
(Preparation of formic acid-3-chloro-4-({3-[5-metho...)
Show SMILES CNC(=O)c1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc23)c(Cl)c1
Show InChI InChI=1S/C26H22ClN7O2/c1-28-26(35)16-7-8-17(20(27)13-16)15-34-21-6-4-3-5-19(21)23(33-34)25-30-14-22(36-2)24(32-25)31-18-9-11-29-12-10-18/h3-14H,15H2,1-2H3,(H,28,35)(H,29,30,31,32)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 8.90n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM379090
PNG
(Preparation of formic acid-3-chloro-4-({3-[5-metho...)
Show SMILES CNC(=O)c1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc23)c(Cl)c1
Show InChI InChI=1S/C26H22ClN7O2/c1-28-26(35)16-7-8-17(20(27)13-16)15-34-21-6-4-3-5-19(21)23(33-34)25-30-14-22(36-2)24(32-25)31-18-9-11-29-12-10-18/h3-14H,15H2,1-2H3,(H,28,35)(H,29,30,31,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 11n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


J Med Chem 51: 4150-69 (2008)


BindingDB Entry DOI: 10.7270/Q2RV0R1M
More data for this
Ligand-Target Pair