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BDBM116759

E3L004934
Internal ID: BDB004934
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004934/BDB004934.sdf
Basic Properties
Compound ID
E3L004934
Internal ID
BDB004934
Molecular formula
C26H26N6O4
Molecular weight
486.532000
Exact mass
486.201553
XLogP
3.1349
TPSA
149.1900
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 0.23000000 nM
1 activity record(s) imported
InChIKey
RBVRSMCCUMHQRB-HNNXBMFYSA-N
SMILES
CCOC(=O)c1ccc(C(=O)NC2=CCCC([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)=C2)cn1
Aliases
BDBM116759 (preferred) ethyl 5-[[5-[(1S)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyridine-2-carboxylate (source_name) BDBM116759 (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:BDBM116759 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116759 Open - 10.7270/Q21G0JZX
PubChem CID68078822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(C(=O)NC2=CCCC([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)=C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004934/BDB004934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004934/BDB004934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004934/BDB004934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004934/BDB004934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004934/BDB004934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116759 IC50 0.23 nM Very high DOI: 10.7270/Q21G0JZX 1