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BDBM50384176

E3L054694
Internal ID: BDB054694
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054694/BDB054694.sdf
Basic Properties
Compound ID
E3L054694
Internal ID
BDB054694
Molecular formula
C24H34N8O
Molecular weight
450.591000
Exact mass
450.285558
XLogP
2.7355
TPSA
83.2500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
VCLDLBGMMXCQJL-UHFFFAOYSA-N
SMILES
CNCc1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1
Aliases
BDBM50384176 (preferred) [4-[[7-Cyclopentyl-6-(methylaminomethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (source_name) BDBM50384176 (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:BDBM50384176 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384176 Open - 10.1016/j.bmcl.2012.04.085 PMID: 22607669
PubChem CID70681533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054694/BDB054694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054694/BDB054694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054694/BDB054694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054694/BDB054694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054694/BDB054694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50384176 IC50 40 nM High DOI: 10.1016/j.bmcl.2012.04.085
PMID: 22607669 		1