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BDBM50652900

E3L065429
Internal ID: BDB065429
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB065429/BDB065429.sdf
Basic Properties
Compound ID
E3L065429
Internal ID
BDB065429
Molecular formula
C22H28N4O3
Molecular weight
396.491000
Exact mass
396.216141
XLogP
2.8253
TPSA
81.7500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 2.00000000 nM
2 activity record(s) imported
InChIKey
CKFRXCBNKKOFGO-IGEOTXOUSA-N
SMILES
C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC2CC2C1
Aliases
BDBM50652900 (preferred) (2S)-1-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (source_name) BDBM50652900 (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:BDBM50652900 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50652900 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652900 Open - 10.7270/Q2Q2451V PMID: 34154424
PubChem CID137499231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC2CC2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065429/BDB065429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065429/BDB065429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065429/BDB065429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065429/BDB065429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065429/BDB065429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50652900 IC50 >2 nM Uncertain DOI: 10.7270/Q2Q2451V
PMID: 34154424 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50652900 IC50 >2 nM Uncertain DOI: 10.7270/Q2Q2451V
PMID: 34154424 		1