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US9907800, Example A169

E3L016746
Internal ID: BDB016746
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016746/BDB016746.sdf
Basic Properties
Compound ID
E3L016746
Internal ID
BDB016746
Molecular formula
C29H28N4O
Molecular weight
448.570000
Exact mass
448.226312
XLogP
5.4807
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
AMDOXMOVSMCRNC-BDVMDIASSA-N
SMILES
Cc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375459 (preferred) US9907800, Example A169 (source_name) BDBM375459 (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:BDBM375459 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375459 Open - 10.7270/Q2K939WH
PubChem CID67979027 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016746/BDB016746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016746/BDB016746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016746/BDB016746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016746/BDB016746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016746/BDB016746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375459 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1