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BDBM116720

E3L004902
Internal ID: BDB004902
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004902/BDB004902.sdf
Basic Properties
Compound ID
E3L004902
Internal ID
BDB004902
Molecular formula
C27H29N5O4
Molecular weight
487.560000
Exact mass
487.221954
XLogP
3.5873
TPSA
128.4600
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 4.50000000 nM
1 activity record(s) imported
InChIKey
JRJLSKJAGSYHAP-UHFFFAOYSA-N
SMILES
COCCCOC1C=C(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)C=CC1
Aliases
BDBM116720 (preferred) 4-[[3-[[3-(3-Methoxypropoxy)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116720 (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:BDBM116720 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116720 Open - 10.7270/Q21G0JZX
PubChem CID68078721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOC1C=C(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)C=CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004902/BDB004902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004902/BDB004902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004902/BDB004902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004902/BDB004902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004902/BDB004902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116720 IC50 4.5 nM Very high DOI: 10.7270/Q21G0JZX 1