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BDBM12412

E3L000135
Internal ID: BDB000135
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000135/BDB000135.sdf
Basic Properties
Compound ID
E3L000135
Internal ID
BDB000135
Molecular formula
C26H28N8O4
Molecular weight
516.562000
Exact mass
516.223351
XLogP
2.9204
TPSA
136.5100
HBA / HBD
11 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 690.00000000 nM
2 activity record(s) imported
InChIKey
SQNAFOVAPUKUKT-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1
Aliases
BDBM12412 (preferred) N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]pyridine-4-carboxamide (source_name) BDBM12412 (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:BDBM12412 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12412 Open - 10.1016/j.bmcl.2005.11.053; 10.1021/jm060522a PMID: 16337122; 16884290
PubChem CID23646077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000135/BDB000135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000135/BDB000135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000135/BDB000135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000135/BDB000135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000135/BDB000135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12412 IC50 690 nM Moderate DOI: 10.1021/jm060522a
PMID: 16884290 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12412 IC50 690 nM Moderate DOI: 10.1016/j.bmcl.2005.11.053
PMID: 16337122 		1