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BDBM50192280

E3L047981
Internal ID: BDB047981
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047981/BDB047981.sdf
Basic Properties
Compound ID
E3L047981
Internal ID
BDB047981
Molecular formula
C34H34BrN7O4
Molecular weight
684.595000
Exact mass
683.185565
XLogP
5.8787
TPSA
123.6200
HBA / HBD
10 / 2
Rotatable bonds
12
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
GIBRVDUATQDCGO-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3cnc(NC(=O)c4ccc(Cc5ccccc5)c(Br)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Aliases
BDBM50192280 (preferred) 4-benzyl-3-bromo-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (source_name) BDBM50192280 (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:BDBM50192280 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50192280 Open - 10.1021/jm060522a PMID: 16884290
PubChem CID44417816 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3cnc(NC(=O)c4ccc(Cc5ccccc5)c(Br)c4)nc3)ncnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047981/BDB047981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047981/BDB047981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047981/BDB047981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047981/BDB047981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047981/BDB047981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50192280 IC50 70 nM High DOI: 10.1021/jm060522a
PMID: 16884290 		1