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XL-388

E3L055826
Internal ID: BDB055826
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055826/BDB055826.sdf
Basic Properties
Compound ID
E3L055826
Internal ID
BDB055826
Molecular formula
C23H22FN3O4S
Molecular weight
455.511000
Exact mass
455.131505
XLogP
3.2166
TPSA
102.5900
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
3 activity record(s) imported
InChIKey
LNFBAYSBVQBKFR-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
Aliases
BDBM50429867 (preferred) XL-388 (source_name) BDBM50429867 (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:BDBM50429867 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50429867 medium
; target=Interleukin-1 receptor-associated kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50429867 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50429867 Open - 10.1021/jm3007933 PMID: 23394126
PubChem CID59604787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055826/BDB055826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055826/BDB055826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055826/BDB055826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055826/BDB055826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055826/BDB055826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50429867 IC50 >10000 nM Low DOI: 10.1021/jm3007933
PMID: 23394126 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50429867 IC50 >10000 nM Low DOI: 10.1021/jm3007933
PMID: 23394126 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50429867 IC50 >10000 nM Low DOI: 10.1021/jm3007933
PMID: 23394126 		1