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BDBM50436692

E3L056101
Internal ID: BDB056101
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056101/BDB056101.sdf
Basic Properties
Compound ID
E3L056101
Internal ID
BDB056101
Molecular formula
C33H34N6O4
Molecular weight
578.673000
Exact mass
578.264154
XLogP
5.8994
TPSA
113.7800
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
RYRNCJFZRJMLKN-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCOCC5)cc4)cc23)cc1
Aliases
BDBM50436692 (preferred) 1-[4-[2-[[6-[4-(2-Morpholin-4-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea (source_name) BDBM50436692 (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:BDBM50436692 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436692 Open - 10.1021/jm4006059 PMID: 23808327
PubChem CID57946556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCOCC5)cc4)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056101/BDB056101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056101/BDB056101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056101/BDB056101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056101/BDB056101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056101/BDB056101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50436692 IC50 50 nM High DOI: 10.1021/jm4006059
PMID: 23808327 		1