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BDBM50436710

E3L056119
Internal ID: BDB056119
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056119/BDB056119.sdf
Basic Properties
Compound ID
E3L056119
Internal ID
BDB056119
Molecular formula
C33H34N6O3
Molecular weight
562.674000
Exact mass
562.269239
XLogP
6.6630
TPSA
104.5500
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 107.00000000 nM
1 activity record(s) imported
InChIKey
KOTFMMXTZBRZSW-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCC5)cc4)cc23)cc1
Aliases
BDBM50436710 (preferred) 1-Phenyl-3-[4-[2-[[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea (source_name) BDBM50436710 (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:BDBM50436710 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436710 Open - 10.1021/jm4006059 PMID: 23808327
PubChem CID71745669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCC5)cc4)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056119/BDB056119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056119/BDB056119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056119/BDB056119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056119/BDB056119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056119/BDB056119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50436710 IC50 107 nM Moderate DOI: 10.1021/jm4006059
PMID: 23808327 		1