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BDBM12411

E3L000134
Internal ID: BDB000134
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000134/BDB000134.sdf
Basic Properties
Compound ID
E3L000134
Internal ID
BDB000134
Molecular formula
C33H42N8O6S
Molecular weight
678.816000
Exact mass
678.294802
XLogP
4.3361
TPSA
161.0000
HBA / HBD
12 / 2
Rotatable bonds
16
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 3900.00000000 nM
1 activity record(s) imported
InChIKey
WDUVZCKAMIREJE-UHFFFAOYSA-N
SMILES
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cc1
Aliases
BDBM12411 (preferred) 4-(dipropylsulfamoyl)-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide (source_name) BDBM12411 (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:BDBM12411 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12411 Open - 10.1016/j.bmcl.2005.11.053 PMID: 16337122
PubChem CID23644668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000134/BDB000134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000134/BDB000134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000134/BDB000134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000134/BDB000134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000134/BDB000134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12411 IC50 3900 nM Low DOI: 10.1016/j.bmcl.2005.11.053
PMID: 16337122 		1