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BDBM50384171

E3L054689
Internal ID: BDB054689
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054689/BDB054689.sdf
Basic Properties
Compound ID
E3L054689
Internal ID
BDB054689
Molecular formula
C32H37N9O
Molecular weight
563.710000
Exact mass
563.312107
XLogP
4.9279
TPSA
89.0400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
ZNZJOKVVRNTGRH-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnn(Cc6ccccc6)c5)n(C5CCCC5)c4n3)cn2C)CC1
Aliases
BDBM50384171 (preferred) [4-[[6-(1-Benzylpyrazol-4-yl)-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (source_name) BDBM50384171 (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:BDBM50384171 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384171 Open - 10.1016/j.bmcl.2012.04.085 PMID: 22607669
PubChem CID66560844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2cc(Nc3ncc4cc(-c5cnn(Cc6ccccc6)c5)n(C5CCCC5)c4n3)cn2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054689/BDB054689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054689/BDB054689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054689/BDB054689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054689/BDB054689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054689/BDB054689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50384171 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2012.04.085
PMID: 22607669 		1