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BDBM50436707

E3L056116
Internal ID: BDB056116
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056116/BDB056116.sdf
Basic Properties
Compound ID
E3L056116
Internal ID
BDB056116
Molecular formula
C27H23N5O2
Molecular weight
449.514000
Exact mass
449.185175
XLogP
6.1884
TPSA
92.0800
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
NFLOTXOSGLXAJZ-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)cc23)cc1
Aliases
BDBM50436707 (preferred) 1-Phenyl-3-[4-[2-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]urea (source_name) BDBM50436707 (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:BDBM50436707 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436707 Open - 10.1021/jm4006059 PMID: 23808327
PubChem CID44470317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056116/BDB056116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056116/BDB056116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056116/BDB056116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056116/BDB056116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056116/BDB056116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50436707 IC50 140 nM Moderate DOI: 10.1021/jm4006059
PMID: 23808327 		1