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BDBM636074

E3L031870
Internal ID: BDB031870
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031870/BDB031870.sdf
Basic Properties
Compound ID
E3L031870
Internal ID
BDB031870
Molecular formula
C28H28N6O4
Molecular weight
512.570000
Exact mass
512.217203
XLogP
4.1880
TPSA
121.4700
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 3045.00000000 nM
1 activity record(s) imported
InChIKey
MVKSHUDBXVAUPP-MMTVBGGISA-N
SMILES
CCOc1cc(C(=O)N(C)C)cnc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12
Aliases
BDBM636074 (preferred) 5-ethoxy-6-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-N,N-dimethylpyridine-3-carboxamide (source_name) BDBM636074 (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:BDBM636074 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636074 Open - 10.7270/Q2SF319T
PubChem CID166129538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(=O)N(C)C)cnc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031870/BDB031870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031870/BDB031870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031870/BDB031870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031870/BDB031870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031870/BDB031870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636074 IC50 3045 nM Low DOI: 10.7270/Q2SF319T 1