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US10358436, Example A106

E3L017454
Internal ID: BDB017454
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017454/BDB017454.sdf
Basic Properties
Compound ID
E3L017454
Internal ID
BDB017454
Molecular formula
C30H29FN4O
Molecular weight
480.587000
Exact mass
480.232540
XLogP
5.2924
TPSA
56.4000
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
36 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
JYOCZUDZDSGBRY-CGLLBODSSA-N
SMILES
O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(c1)NNC2/C=C/c1ccc(CN2CC[C@@H](F)C2)cc1
Aliases
BDBM408690 (preferred) US10358436, Example A106 (source_name) BDBM408690 (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:BDBM408690 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408690 Open - 10.7270/Q2K939WH
PubChem CID139331887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(c1)NNC2/C=C/c1ccc(CN2CC[C@@H](F)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017454/BDB017454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017454/BDB017454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017454/BDB017454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017454/BDB017454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017454/BDB017454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408690 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1