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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
Serine/threonine-protein kinase Aurora

  (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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora

  (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/an/an/a



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)...


Citation and Details
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