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BDBM50235830

E3L049246
Internal ID: BDB049246
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049246/BDB049246.sdf
Basic Properties
Compound ID
E3L049246
Internal ID
BDB049246
Molecular formula
C18H19F3N6O
Molecular weight
392.385000
Exact mass
392.157244
XLogP
3.8155
TPSA
94.7300
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 472.00000000 nM
1 activity record(s) imported
InChIKey
UJBJWYNPUOLFIZ-UHFFFAOYSA-N
SMILES
CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
Aliases
BDBM50235830 (preferred) N-Propyl-4-({4-[(2,2,2-trifluoroethyl)amino]-1H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzamide (source_name) BDBM50235830 (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:BDBM50235830 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235830 Open - 10.1016/j.bmcl.2016.09.077 PMID: 27789138
PubChem CID16129448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049246/BDB049246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049246/BDB049246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049246/BDB049246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049246/BDB049246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049246/BDB049246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50235830 IC50 472 nM Moderate DOI: 10.1016/j.bmcl.2016.09.077
PMID: 27789138 		1