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BDBM50200393

E3L048334
Internal ID: BDB048334
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048334/BDB048334.sdf
Basic Properties
Compound ID
E3L048334
Internal ID
BDB048334
Molecular formula
C21H18F3N5O
Molecular weight
413.403000
Exact mass
413.146345
XLogP
5.3311
TPSA
78.9400
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 931.00000000 nM
1 activity record(s) imported
InChIKey
ZJYUMCJZQBEWOW-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
Aliases
BDBM50200393 (preferred) 2-[3-(Trifluoromethyl)anilino]-4-[3-(cyclopropylcarbonylamino)anilino]pyrimidine (source_name) BDBM50200393 (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:BDBM50200393 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200393 Open - 10.1016/j.bmcl.2006.10.086 PMID: 17157005
PubChem CID11589674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048334/BDB048334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048334/BDB048334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048334/BDB048334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048334/BDB048334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048334/BDB048334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50200393 IC50 931 nM Moderate DOI: 10.1016/j.bmcl.2006.10.086
PMID: 17157005 		1