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BDBM50384725

E3L054698
Internal ID: BDB054698
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054698/BDB054698.sdf
Basic Properties
Compound ID
E3L054698
Internal ID
BDB054698
Molecular formula
C31H23F3N6O2
Molecular weight
568.559000
Exact mass
568.183459
XLogP
7.0162
TPSA
103.8400
HBA / HBD
4 / 4
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
HAFMFNSFPWDDBC-VYYCAZPPSA-N
SMILES
Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
Aliases
BDBM50384725 (preferred) 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (source_name) BDBM50384725 (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:BDBM50384725 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384725 Open - 10.1016/j.ejmech.2019.04.053 PMID: 31077998
PubChem CID11621097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054698/BDB054698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054698/BDB054698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054698/BDB054698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054698/BDB054698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054698/BDB054698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50384725 IC50 15 nM High DOI: 10.1016/j.ejmech.2019.04.053
PMID: 31077998 		1