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BDBM25521

E3L000765
Internal ID: BDB000765
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000765/BDB000765.sdf
Basic Properties
Compound ID
E3L000765
Internal ID
BDB000765
Molecular formula
C29H26ClN5O
Molecular weight
496.014000
Exact mass
495.182588
XLogP
7.1808
TPSA
71.8400
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
QUYZXRAAIRZUEE-SFHVURJKSA-N
SMILES
CC(=O)Nc1ccccc1-c1cc(Cl)cc(-n2nc(C)c3cnc(N[C@@H](C)c4ccccc4)cc32)c1
Aliases
BDBM25521 (preferred) N-{2-[3-chloro-5-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]phenyl}acetamide (source_name) BDBM25521 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM25521 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25521 Open - 10.1016/j.bmcl.2008.08.095 PMID: 18793847
PubChem CID25093264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccccc1-c1cc(Cl)cc(-n2nc(C)c3cnc(N[C@@H](C)c4ccccc4)cc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000765/BDB000765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000765/BDB000765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000765/BDB000765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000765/BDB000765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000765/BDB000765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25521 IC50 6800 nM Low DOI: 10.1016/j.bmcl.2008.08.095
PMID: 18793847 		1