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BDBM636048

E3L031845
Internal ID: BDB031845
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031845/BDB031845.sdf
Basic Properties
Compound ID
E3L031845
Internal ID
BDB031845
Molecular formula
C27H25N5O4
Molecular weight
483.528000
Exact mass
483.190654
XLogP
4.0607
TPSA
117.3700
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 50000.00000000 nM
1 activity record(s) imported
InChIKey
OCNAOLOZCUFOQW-PPHZAIPVSA-N
SMILES
CNC(=O)c1ccc(OC)c(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)c1
Aliases
BDBM636048 (preferred) 4-methoxy-3-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-N-methylbenzamide (source_name) BDBM636048 (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:BDBM636048 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636048 Open - 10.7270/Q2SF319T
PubChem CID166129028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(OC)c(Nc2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC)cc45)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031845/BDB031845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031845/BDB031845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031845/BDB031845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031845/BDB031845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031845/BDB031845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636048 IC50 50000 nM Low DOI: 10.7270/Q2SF319T 1