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BDBM50322818

E3L052610
Internal ID: BDB052610
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052610/BDB052610.sdf
Basic Properties
Compound ID
E3L052610
Internal ID
BDB052610
Molecular formula
C32H26N4O3S
Molecular weight
546.652000
Exact mass
546.172562
XLogP
7.0122
TPSA
97.1200
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 5831.00000000 nM
1 activity record(s) imported
InChIKey
XVIUABUOEMNZKY-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1)c1ccccc1
Aliases
BDBM50322818 (preferred) N-{4-[2-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-ylamino)ethyl]-phenyl}benzenesulfonamide (source_name) BDBM50322818 (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:BDBM50322818 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322818 Open - 10.1021/jm1000198 PMID: 20550212
PubChem CID46854746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052610/BDB052610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052610/BDB052610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052610/BDB052610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052610/BDB052610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052610/BDB052610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50322818 IC50 5831 nM Low DOI: 10.1021/jm1000198
PMID: 20550212 		1