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BDBM50446445

E3L056587
Internal ID: BDB056587
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056587/BDB056587.sdf
Basic Properties
Compound ID
E3L056587
Internal ID
BDB056587
Molecular formula
C24H32N6O3
Molecular weight
452.559000
Exact mass
452.253589
XLogP
3.4703
TPSA
86.4400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 21000.00000000 nM
1 activity record(s) imported
InChIKey
YUKWVHPTFRQHMF-UHFFFAOYSA-N
SMILES
COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
Aliases
BDBM50446445 (preferred) 9-Cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8H-purin-8-one (source_name) BDBM50446445 (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:BDBM50446445 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446445 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID56973724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056587/BDB056587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056587/BDB056587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056587/BDB056587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056587/BDB056587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056587/BDB056587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446445 IC50 21000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1