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BDBM50361088

E3L053968
Internal ID: BDB053968
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053968/BDB053968.sdf
Basic Properties
Compound ID
E3L053968
Internal ID
BDB053968
Molecular formula
C24H26F3N7O2
Molecular weight
501.513000
Exact mass
501.210008
XLogP
3.1620
TPSA
87.5500
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CYXABCVHENZAID-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1
Aliases
BDBM50361088 (preferred) 1,5,6,7-Tetrahydro-1-methyl-2-[2-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-4-pyrimidinyl]-4H-pyrrolo[3,2-c]pyridin-4-one (source_name) BDBM50361088 (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:BDBM50361088 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361088 Open - 10.1016/j.bmcl.2011.11.065 PMID: 22154349
PubChem CID25210579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053968/BDB053968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053968/BDB053968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053968/BDB053968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053968/BDB053968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053968/BDB053968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50361088 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.11.065
PMID: 22154349 		1