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A-971432

E3L057951
Internal ID: BDB057951
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB057951/BDB057951.sdf
Basic Properties
Compound ID
E3L057951
Internal ID
BDB057951
Molecular formula
C18H17Cl2NO3
Molecular weight
366.244000
Exact mass
365.058549
XLogP
4.0888
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
WAAWETUDFSIYSD-UHFFFAOYSA-N
SMILES
O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
Aliases
BDBM50499634 (preferred) A-971432 (source_name) BDBM50499634 (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:BDBM50499634 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50499634 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499634 Open - 10.1021/acs.jmedchem.5b00928 PMID: 26509640
PubChem CID46872626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057951/BDB057951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057951/BDB057951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057951/BDB057951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057951/BDB057951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057951/BDB057951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50499634 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.5b00928
PMID: 26509640 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50499634 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.5b00928
PMID: 26509640 		1