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BDBM116752

E3L004927
Internal ID: BDB004927
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004927/BDB004927.sdf
Basic Properties
Compound ID
E3L004927
Internal ID
BDB004927
Molecular formula
C22H31N5O
Molecular weight
381.524000
Exact mass
381.252861
XLogP
3.3430
TPSA
84.1400
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
FOUODSJMGGENMN-ROPPNANJSA-N
SMILES
CCN(C[C@@H](Nc1ccccc(C(N)=O)cncn1)C1C=CC=CC1)C(C)C
Aliases
BDBM116752 (preferred) 10-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-[ethyl(propan-2-yl)amino]ethyl]amino]-1,3-diazecine-5-carboxamide (source_name) BDBM116752 (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:BDBM116752 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116752 Open - 10.7270/Q21G0JZX
PubChem CID68078758 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C[C@@H](Nc1ccccc(C(N)=O)cncn1)C1C=CC=CC1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004927/BDB004927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004927/BDB004927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004927/BDB004927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004927/BDB004927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004927/BDB004927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116752 IC50 56 nM High DOI: 10.7270/Q21G0JZX 1