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AurkA allosteric-IN-1

E3L064996
Internal ID: BDB064996
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064996/BDB064996.sdf
Basic Properties
Compound ID
E3L064996
Internal ID
BDB064996
Molecular formula
C20H16N2O3
Molecular weight
332.359000
Exact mass
332.116092
XLogP
3.4073
TPSA
60.4500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
XRGXDUCTNDYOPY-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc2c(c1)OCO2)c1cccc(-c2ccncc2)c1
Aliases
BDBM50644685 (preferred) AurkA allosteric-IN-1 (source_name) BDBM50644685 (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:BDBM50644685 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644685 Open - 10.7270/Q2W95FV8 PMID: 38460487
PubChem CID171364366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc2c(c1)OCO2)c1cccc(-c2ccncc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064996/BDB064996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064996/BDB064996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064996/BDB064996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064996/BDB064996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064996/BDB064996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50644685 IC50 6500 nM Low DOI: 10.7270/Q2W95FV8
PMID: 38460487 		1