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BDBM50384179

E3L054697
Internal ID: BDB054697
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054697/BDB054697.sdf
Basic Properties
Compound ID
E3L054697
Internal ID
BDB054697
Molecular formula
C23H29N7O3
Molecular weight
451.531000
Exact mass
451.233188
XLogP
2.7143
TPSA
108.5200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
RRNINKNJSOMCSD-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2cc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)cn2C)CC1
Aliases
BDBM50384179 (preferred) 7-Cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (source_name) BDBM50384179 (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:BDBM50384179 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384179 Open - 10.1016/j.bmcl.2012.04.085 PMID: 22607669
PubChem CID70696269 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2cc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)cn2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054697/BDB054697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054697/BDB054697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054697/BDB054697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054697/BDB054697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054697/BDB054697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50384179 IC50 350 nM Moderate DOI: 10.1016/j.bmcl.2012.04.085
PMID: 22607669 		1