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Cct251455

E3L056593
Internal ID: BDB056593
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056593/BDB056593.sdf
Basic Properties
Compound ID
E3L056593
Internal ID
BDB056593
Molecular formula
C26H26ClN7O2
Molecular weight
503.994000
Exact mass
503.183651
XLogP
6.0175
TPSA
91.7900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 40000.00000000 nM
2 activity record(s) imported
InChIKey
BXKNUXDLZJPPBO-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
Aliases
BDBM50446451 (preferred) Cct251455 (source_name) BDBM50446451 (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:BDBM50446451 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446451 Open - 10.1021/jm401395s; 10.7270/Q2B85DT3 PMID: 24256217; 38795520
PubChem CID66547425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056593/BDB056593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056593/BDB056593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056593/BDB056593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056593/BDB056593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056593/BDB056593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446451 IC50 >40000 nM Low DOI: 10.7270/Q2B85DT3
PMID: 38795520 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446451 IC50 >40000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1