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Reversine

E3L047322
Internal ID: BDB047322
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047322/BDB047322.sdf
Basic Properties
Compound ID
E3L047322
Internal ID
BDB047322
Molecular formula
C21H27N7O
Molecular weight
393.495000
Exact mass
393.227708
XLogP
3.6777
TPSA
90.9900
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
ZFLJHSQHILSNCM-UHFFFAOYSA-N
SMILES
c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1
Aliases
BDBM50170831 (preferred) Reversine (source_name) BDBM50170831 (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:BDBM50170831 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50170831 Open - 10.1016/j.bmcl.2012.04.131; 10.1016/j.bmcl.2019.126885 PMID: 22632936; 31862411
PubChem CID210332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047322/BDB047322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047322/BDB047322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047322/BDB047322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047322/BDB047322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047322/BDB047322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50170831 IC50 110 nM Moderate DOI: 10.1016/j.bmcl.2012.04.131
PMID: 22632936 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50170831 IC50 400 nM Moderate DOI: 10.1016/j.bmcl.2019.126885
PMID: 31862411 		1