< Back to small molecule database

BDBM50359359

E3L053904
Internal ID: BDB053904
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB053904/BDB053904.sdf
Basic Properties
Compound ID
E3L053904
Internal ID
BDB053904
Molecular formula
C25H33Cl2N5O3S
Molecular weight
554.544000
Exact mass
553.168116
XLogP
5.2325
TPSA
84.9900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 3
Activity summary
IC50 > 30000.00000000 nM
2 activity record(s) imported
InChIKey
SIUIQMQVKUUQQF-UHFFFAOYSA-N
SMILES
CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
Aliases
BDBM50359359 (preferred) 1-[5-Tert-Butyl-3-({4-[2-(Dimethylamino)ethyl]-5-Oxo-1,4-Diazepan-1-Yl}carbonyl)thiophen-2-Yl]-3-(2,3-Dichlorophenyl)urea (source_name) BDBM50359359 (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:BDBM50359359 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50359359 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359359 Open - 10.1016/j.bmcl.2011.09.078 PMID: 22014550
PubChem CID53384644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053904/BDB053904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053904/BDB053904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053904/BDB053904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053904/BDB053904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053904/BDB053904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50359359 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2011.09.078
PMID: 22014550 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50359359 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2011.09.078
PMID: 22014550 		1