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BDBM12409

E3L000132
Internal ID: BDB000132
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000132/BDB000132.sdf
Basic Properties
Compound ID
E3L000132
Internal ID
BDB000132
Molecular formula
C28H30BrN7O4
Molecular weight
608.497000
Exact mass
607.154265
XLogP
4.5963
TPSA
123.6200
HBA / HBD
10 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
QMPOGHCAFNBWOI-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3cnc(NC(=O)c4ccc(C)c(Br)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Aliases
BDBM12409 (preferred) 3-bromo-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]-4-methylbenzamide (source_name) BDBM12409 (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:BDBM12409 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12409 Open - 10.1016/j.bmcl.2005.11.053 PMID: 16337122
PubChem CID23646075 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3cnc(NC(=O)c4ccc(C)c(Br)c4)nc3)ncnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000132/BDB000132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000132/BDB000132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000132/BDB000132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000132/BDB000132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000132/BDB000132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12409 IC50 70 nM High DOI: 10.1016/j.bmcl.2005.11.053
PMID: 16337122 		1