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BDBM50361196

E3L053979
Internal ID: BDB053979
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053979/BDB053979.sdf
Basic Properties
Compound ID
E3L053979
Internal ID
BDB053979
Molecular formula
C28H29FN6O2
Molecular weight
500.578000
Exact mass
500.233602
XLogP
5.8771
TPSA
91.4100
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 2680.00000000 nM
1 activity record(s) imported
InChIKey
KCVMRCBFSCVBTH-UHFFFAOYSA-N
SMILES
CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1
Aliases
BDBM50361196 (preferred) Urea, N-(3-fluorophenyl)-N'-[4-[[7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinyl]amino]phenyl]- (source_name) BDBM50361196 (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:BDBM50361196 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361196 Open - 10.1016/j.bmcl.2011.11.061 PMID: 22169262
PubChem CID56835147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053979/BDB053979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053979/BDB053979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053979/BDB053979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053979/BDB053979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053979/BDB053979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50361196 IC50 2680 nM Low DOI: 10.1016/j.bmcl.2011.11.061
PMID: 22169262 		1