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BDBM50532781

E3L059634
Internal ID: BDB059634
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB059634/BDB059634.sdf
Basic Properties
Compound ID
E3L059634
Internal ID
BDB059634
Molecular formula
C30H27FN4O5
Molecular weight
542.567000
Exact mass
542.196548
XLogP
5.5534
TPSA
104.5700
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 192.00000000 nM
2 activity record(s) imported
InChIKey
IKENQUDOTQBCJH-UHFFFAOYSA-N
SMILES
CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C
Aliases
BDBM50532781 (preferred) N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide (source_name) BDBM50532781 (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:BDBM50532781 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532781 Open - 10.1021/acs.jmedchem.6b00608 PMID: 27379978
PubChem CID126617676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059634/BDB059634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059634/BDB059634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059634/BDB059634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059634/BDB059634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059634/BDB059634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50532781 IC50 192 nM Moderate DOI: 10.1021/acs.jmedchem.6b00608
PMID: 27379978 		2 source records