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BDBM50059435

E3L045064
Internal ID: BDB045064
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045064/BDB045064.sdf
Basic Properties
Compound ID
E3L045064
Internal ID
BDB045064
Molecular formula
C27H24N4O4
Molecular weight
468.513000
Exact mass
468.179755
XLogP
5.4245
TPSA
109.1000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 0.60000000 nM
3 activity record(s) imported
InChIKey
YXMQIWJYPNBZJS-QFIPXVFZSA-N
SMILES
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
Aliases
BDBM50059435 (preferred) Ethyl (9s)-9-[3-(1h-Benzimidazol-2-Yloxy)phenyl]-8-Oxo-4,5,6,7,8,9-Hexahydro-2h-Pyrrolo[3,4-B]quinoline-3-Carboxylate (source_name) BDBM50059435 (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:BDBM50059435 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50059435 Open - 10.1021/jm501326k; 10.1016/j.bmcl.2017.08.016 PMID: 25369539; 28818446
PubChem CID49787166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045064/BDB045064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045064/BDB045064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045064/BDB045064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045064/BDB045064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045064/BDB045064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059435 IC50 0.6 nM Very high DOI: 10.1021/jm501326k
PMID: 25369539 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059435 IC50 75 nM High DOI: 10.1016/j.bmcl.2017.08.016
PMID: 28818446 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50059435 EC50 106 nM Moderate DOI: 10.1016/j.bmcl.2017.08.016
PMID: 28818446 		1