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PDB code 4DEB

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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
Aurora kinase A

  (278/279 > 99%)
(Homo sapiens (human))
BDBM209951
PNG
(US9249124, RK2-017-01)
Show SMILES NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3)C(F)(F)F)n2)cc1
Show InChI InChI=1S/C18H14F3N5O/c19-18(20,21)12-2-1-3-14(10-12)24-15-8-9-23-17(26-15)25-13-6-4-11(5-7-13)16(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 226n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
The phosphorylation of L-Hse was monitored by coupling the formation of ADP with pyruvate kinase and lactate dehydrogenase (PK/LDH). The resulting ox...


US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A

  (278/279 > 99%)
(Homo sapiens (human))
BDBM209951
PNG
(US9249124, RK2-017-01)
Show SMILES NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3)C(F)(F)F)n2)cc1
Show InChI InChI=1S/C18H14F3N5O/c19-18(20,21)12-2-1-3-14(10-12)24-15-8-9-23-17(26-15)25-13-6-4-11(5-7-13)16(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 372n/an/an/an/a7.425



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Reactions were carried out at room temperature in 15 mM HEPES buffer (pH 7.4) containing 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 5% (v/v)...


US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
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