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BDBM50245420

E3L049686
Internal ID: BDB049686
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049686/BDB049686.sdf
Basic Properties
Compound ID
E3L049686
Internal ID
BDB049686
Molecular formula
C27H21F3N4O4
Molecular weight
522.483000
Exact mass
522.151490
XLogP
6.2021
TPSA
87.5000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 764.00000000 nM
1 activity record(s) imported
InChIKey
VCBGNDQGKNIBBK-UHFFFAOYSA-N
SMILES
COc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
Aliases
BDBM50245420 (preferred) Benzamide, N-[6-[(6,7-dimethoxy-4-quinolinyl)oxy]-1-methyl-1H-indazol-3-yl]-3-(trifluoromethyl)- (source_name) BDBM50245420 (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:BDBM50245420 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245420 Open - 10.1016/j.bmcl.2008.07.080 PMID: 18682324
PubChem CID11398307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049686/BDB049686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049686/BDB049686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049686/BDB049686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049686/BDB049686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049686/BDB049686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50245420 IC50 764 nM Moderate DOI: 10.1016/j.bmcl.2008.07.080
PMID: 18682324 		1