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US9907800, Example A171

E3L016747
Internal ID: BDB016747
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016747/BDB016747.sdf
Basic Properties
Compound ID
E3L016747
Internal ID
BDB016747
Molecular formula
C28H25ClN4O
Molecular weight
468.988000
Exact mass
468.171689
XLogP
5.8257
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
REMYNLREMFVTGO-CTDUYSGRSA-N
SMILES
CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(C4C[C@@]45C(=O)Nc4ccc(Cl)cc45)ccc23)cc1
Aliases
BDBM375461 (preferred) US9907800, Example A171 (source_name) BDBM375461 (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:BDBM375461 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375461 Open - 10.7270/Q2KD216W; 10.7270/Q2K939WH
PubChem CID67979021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(C4C[C@@]45C(=O)Nc4ccc(Cl)cc45)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016747/BDB016747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016747/BDB016747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016747/BDB016747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016747/BDB016747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016747/BDB016747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375461 IC50 <100 nM High DOI: 10.7270/Q2KD216W 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375461 IC50 <100 nM High DOI: 10.7270/Q2K939WH 1