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BDBM50021618

E3L044087
Internal ID: BDB044087
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044087/BDB044087.sdf
Basic Properties
Compound ID
E3L044087
Internal ID
BDB044087
Molecular formula
C28H38ClN5O2
Molecular weight
512.098000
Exact mass
511.271403
XLogP
3.7956
TPSA
69.6100
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UKZRGBUTBINTPD-LOSJGSFVSA-N
SMILES
CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1
Aliases
BDBM50021618 (preferred) 2-((S)-7-(3-Chlorophenyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl)-N-((S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl)acetamide (source_name) BDBM50021618 (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:BDBM50021618 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50021618 Open - 10.1016/j.bmc.2013.09.054 PMID: 24139169
PubChem CID71547862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044087/BDB044087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044087/BDB044087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044087/BDB044087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044087/BDB044087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044087/BDB044087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50021618 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2013.09.054
PMID: 24139169 		1