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BDBM50389221

E3L054856
Internal ID: BDB054856
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054856/BDB054856.sdf
Basic Properties
Compound ID
E3L054856
Internal ID
BDB054856
Molecular formula
C28H32N8O2
Molecular weight
512.618000
Exact mass
512.264822
XLogP
4.0969
TPSA
111.3000
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 430.00000000 nM
1 activity record(s) imported
InChIKey
HRNJXVNMZJIOTD-UHFFFAOYSA-N
SMILES
Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
Aliases
BDBM50389221 (preferred) benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (source_name) BDBM50389221 (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:BDBM50389221 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389221 Open - 10.1016/j.bmcl.2012.05.116 PMID: 22726931
PubChem CID70654958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054856/BDB054856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054856/BDB054856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054856/BDB054856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054856/BDB054856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054856/BDB054856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389221 IC50 430 nM Moderate DOI: 10.1016/j.bmcl.2012.05.116
PMID: 22726931 		1