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BDBM50383191

E3L054641
Internal ID: BDB054641
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054641/BDB054641.sdf
Basic Properties
Compound ID
E3L054641
Internal ID
BDB054641
Molecular formula
C29H25FN4O5
Molecular weight
528.540000
Exact mass
528.180898
XLogP
5.2335
TPSA
96.6100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
SBLMCLDRWJNEJK-UHFFFAOYSA-N
SMILES
COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
Aliases
BDBM50383191 (preferred) N-{4-[(6,7-Dimethoxyquinolin-4-Yl)oxy]-3-Fluorophenyl}-1,5-Dimethyl-3-Oxo-2-Phenyl-2,3-Dihydro-1h-Pyrazole-4-Carboxamide (source_name) BDBM50383191 (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:BDBM50383191 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50383191 Open - 10.1021/jm201331s PMID: 22320327
PubChem CID56604907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054641/BDB054641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054641/BDB054641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054641/BDB054641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054641/BDB054641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054641/BDB054641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50383191 IC50 1000 nM Moderate DOI: 10.1021/jm201331s
PMID: 22320327 		1