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BDBM50384174

E3L054692
Internal ID: BDB054692
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054692/BDB054692.sdf
Basic Properties
Compound ID
E3L054692
Internal ID
BDB054692
Molecular formula
C22H29N7O
Molecular weight
407.522000
Exact mass
407.243359
XLogP
3.0161
TPSA
71.2200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
CGEOTWGXFRJZLW-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2cc(Nc3ncc4ccn(C5CCCC5)c4n3)cn2C)CC1
Aliases
BDBM50384174 (preferred) [4-[(7-Cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (source_name) BDBM50384174 (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:BDBM50384174 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384174 Open - 10.1016/j.bmcl.2012.04.085 PMID: 22607669
PubChem CID70681532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2cc(Nc3ncc4ccn(C5CCCC5)c4n3)cn2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054692/BDB054692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054692/BDB054692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054692/BDB054692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054692/BDB054692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054692/BDB054692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50384174 IC50 38 nM High DOI: 10.1016/j.bmcl.2012.04.085
PMID: 22607669 		1