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US9938257, Example 10

E3L017321
Internal ID: BDB017321
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017321/BDB017321.sdf
Basic Properties
Compound ID
E3L017321
Internal ID
BDB017321
Molecular formula
C23H24ClN9O2
Molecular weight
493.959000
Exact mass
493.174149
XLogP
3.0255
TPSA
133.8800
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
YBOBJBRACZBMOB-UHFFFAOYSA-N
SMILES
COc1ccc(-n2cc(Nc3ncc(Cl)c(NC4CC5CN(C(=O)CC#N)CC5C4)n3)cn2)cn1
Aliases
BDBM387172 (preferred) US9938257, Example 10 (source_name) BDBM387172 (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:BDBM387172 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387172 Open - 10.7270/Q2X350S7
PubChem CID126665287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2cc(Nc3ncc(Cl)c(NC4CC5CN(C(=O)CC#N)CC5C4)n3)cn2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017321/BDB017321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017321/BDB017321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017321/BDB017321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017321/BDB017321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017321/BDB017321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387172 IC50 4 nM Very high DOI: 10.7270/Q2X350S7 1