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BDBM12413

E3L000136
Internal ID: BDB000136
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000136/BDB000136.sdf
Basic Properties
Compound ID
E3L000136
Internal ID
BDB000136
Molecular formula
C25H33N7O4
Molecular weight
495.584000
Exact mass
495.259403
XLogP
3.4018
TPSA
123.6200
HBA / HBD
10 / 2
Rotatable bonds
12
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
NLEPHRGVMDOANV-UHFFFAOYSA-N
SMILES
CCCCC(=O)Nc1ncc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cn1
Aliases
BDBM12413 (preferred) Pentanamide, N-[5-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]amino]-2-pyrimidinyl]- (source_name) BDBM12413 (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:BDBM12413 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12413 Open - 10.1016/j.bmcl.2005.11.053; 10.1021/jm060522a PMID: 16337122; 16884290
PubChem CID23646078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(=O)Nc1ncc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000136/BDB000136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000136/BDB000136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000136/BDB000136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000136/BDB000136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000136/BDB000136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12413 IC50 17 nM High DOI: 10.1016/j.bmcl.2005.11.053
PMID: 16337122 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12413 IC50 17 nM High DOI: 10.1021/jm060522a
PMID: 16884290 		1