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BDBM50436699

E3L056108
Internal ID: BDB056108
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056108/BDB056108.sdf
Basic Properties
Compound ID
E3L056108
Internal ID
BDB056108
Molecular formula
C27H23N5O2
Molecular weight
449.514000
Exact mass
449.185175
XLogP
5.7020
TPSA
106.0700
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 929.00000000 nM
1 activity record(s) imported
InChIKey
WTZHJDHGLJEEOR-UHFFFAOYSA-N
SMILES
NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
Aliases
BDBM50436699 (preferred) [4-[2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]urea (source_name) BDBM50436699 (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:BDBM50436699 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436699 Open - 10.1021/jm4006059 PMID: 23808327
PubChem CID57946585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056108/BDB056108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056108/BDB056108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056108/BDB056108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056108/BDB056108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056108/BDB056108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50436699 IC50 929 nM Moderate DOI: 10.1021/jm4006059
PMID: 23808327 		1