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BDBM50446466

E3L056608
Internal ID: BDB056608
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056608/BDB056608.sdf
Basic Properties
Compound ID
E3L056608
Internal ID
BDB056608
Molecular formula
C20H18F3N5O2
Molecular weight
417.391000
Exact mass
417.141259
XLogP
4.7430
TPSA
76.9900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
YXZKAOHYFKVRAT-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2cc3[nH]c(-c4cn(C)nc4C(F)(F)F)cc3cn2)c(OC)c1
Aliases
BDBM50446466 (preferred) N-(2,4-dimethoxyphenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine (source_name) BDBM50446466 (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:BDBM50446466 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446466 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID76335739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2cc3[nH]c(-c4cn(C)nc4C(F)(F)F)cc3cn2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056608/BDB056608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056608/BDB056608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056608/BDB056608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056608/BDB056608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056608/BDB056608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446466 IC50 >100000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1