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BDBM50375996

E3L054394
Internal ID: BDB054394
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054394/BDB054394.sdf
Basic Properties
Compound ID
E3L054394
Internal ID
BDB054394
Molecular formula
C25H21N3O4
Molecular weight
427.460000
Exact mass
427.153206
XLogP
4.1800
TPSA
103.5400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
IAYJLHOAEWIYAY-UHFFFAOYSA-N
SMILES
COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1C(N)=O
Aliases
BDBM50375996 (preferred) 4-[5-(Cyclopropylcarbamoyl)naphthalen-2-yl]oxy-7-methoxyquinoline-6-carboxamide (source_name) BDBM50375996 (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:BDBM50375996 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50375996 Open - 10.1021/jm701098w PMID: 18324759
PubChem CID11750694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054394/BDB054394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054394/BDB054394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054394/BDB054394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054394/BDB054394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054394/BDB054394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50375996 IC50 4400 nM Low DOI: 10.1021/jm701098w
PMID: 18324759 		1