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BDBM50446455

E3L056597
Internal ID: BDB056597
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056597/BDB056597.sdf
Basic Properties
Compound ID
E3L056597
Internal ID
BDB056597
Molecular formula
C19H16F3N5O
Molecular weight
387.365000
Exact mass
387.130695
XLogP
4.7409
TPSA
67.7600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
XVXDUWJDAATNHT-UHFFFAOYSA-N
SMILES
COc1ccccc1Nc1cc2[nH]c(-c3cnn(CC(F)(F)F)c3)cc2cn1
Aliases
BDBM50446455 (preferred) N-(2-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine (source_name) BDBM50446455 (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:BDBM50446455 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446455 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID66548650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1Nc1cc2[nH]c(-c3cnn(CC(F)(F)F)c3)cc2cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056597/BDB056597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056597/BDB056597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056597/BDB056597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056597/BDB056597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056597/BDB056597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446455 IC50 >100000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1