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BDBM50384169

E3L054687
Internal ID: BDB054687
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054687/BDB054687.sdf
Basic Properties
Compound ID
E3L054687
Internal ID
BDB054687
Molecular formula
C30H41N9O
Molecular weight
543.720000
Exact mass
543.343407
XLogP
4.9257
TPSA
89.0400
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
LLSACPYCBRAUIJ-UHFFFAOYSA-N
SMILES
CC(C)CCn1cc(-c2cc3cnc(Nc4cc(C(=O)N5CCN(C)CC5)n(C)c4)nc3n2C2CCCC2)cn1
Aliases
BDBM50384169 (preferred) [4-[[7-Cyclopentyl-6-[1-(3-methylbutyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (source_name) BDBM50384169 (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:BDBM50384169 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384169 Open - 10.1016/j.bmcl.2012.04.085 PMID: 22607669
PubChem CID70696270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCn1cc(-c2cc3cnc(Nc4cc(C(=O)N5CCN(C)CC5)n(C)c4)nc3n2C2CCCC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054687/BDB054687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054687/BDB054687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054687/BDB054687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054687/BDB054687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054687/BDB054687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50384169 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2012.04.085
PMID: 22607669 		1