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BDBM86617

E3L003778
Internal ID: BDB003778
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003778/BDB003778.sdf
Basic Properties
Compound ID
E3L003778
Internal ID
BDB003778
Molecular formula
C27H30F3N7O
Molecular weight
525.579000
Exact mass
525.246393
XLogP
4.7344
TPSA
67.8400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
PXGLIUGVLBRUBV-UHFFFAOYSA-N
SMILES
CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1
Aliases
BDBM86617 (preferred) 2-[4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone (source_name) BDBM86617 (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:BDBM86617 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM86617 Open - 10.1021/cb200305u PMID: 21992004
PubChem CID57340671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003778/BDB003778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003778/BDB003778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003778/BDB003778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003778/BDB003778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003778/BDB003778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM86617 IC50 17 nM High DOI: 10.1021/cb200305u
PMID: 21992004 		1