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BDBM661043

E3L033514
Internal ID: BDB033514
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB033514/BDB033514.sdf
Basic Properties
Compound ID
E3L033514
Internal ID
BDB033514
Molecular formula
C27H22FN5O
Molecular weight
451.505000
Exact mass
451.180839
XLogP
5.5573
TPSA
82.7000
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
SGKPVKAUCKPMFQ-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)Nc1cc(NCc2cc(-c3cc4cccnc4[nH]3)ccn2)ccc1F
Aliases
BDBM661043 (preferred) N-(5-(((4-(1H-Pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)methyl)amino)-2-fluorophenyl)-2-phenylacetamide (source_name) BDBM661043 (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:BDBM661043 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM661043 Open - 10.7270/Q2K93CTF
PubChem CID163286470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)Nc1cc(NCc2cc(-c3cc4cccnc4[nH]3)ccn2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033514/BDB033514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033514/BDB033514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033514/BDB033514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033514/BDB033514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033514/BDB033514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM661043 IC50 >10000 nM Low DOI: 10.7270/Q2K93CTF 1