< Back to small molecule database

BDBM50079535

E3L045450
Internal ID: BDB045450
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045450/BDB045450.sdf
Basic Properties
Compound ID
E3L045450
Internal ID
BDB045450
Molecular formula
C23H31FN6O2
Molecular weight
442.539000
Exact mass
442.249252
XLogP
3.5464
TPSA
91.4100
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
FRAYTYRDTFKQRS-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(F)c(NC2CCCC2)n1
Aliases
BDBM50079535 (preferred) 4-[[4-(cyclopentylamino)-5-fluoropyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (source_name) BDBM50079535 (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:BDBM50079535 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50079535 Open - 10.1016/j.ejmech.2015.03.044 PMID: 25812967
PubChem CID118734736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(F)c(NC2CCCC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045450/BDB045450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045450/BDB045450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045450/BDB045450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045450/BDB045450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045450/BDB045450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50079535 IC50 43 nM High DOI: 10.1016/j.ejmech.2015.03.044
PMID: 25812967 		1