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US11384066, Example 45

E3L026552
Internal ID: BDB026552
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB026552/BDB026552.sdf
Basic Properties
Compound ID
E3L026552
Internal ID
BDB026552
Molecular formula
C23H26ClFN6O2
Molecular weight
472.952000
Exact mass
472.178980
XLogP
4.3422
TPSA
107.0300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.88000000 nM
1 activity record(s) imported
InChIKey
OLDWHOFNZYPPSR-IQMFZBJNSA-N
SMILES
Cc1cc(Nc2cncc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
Aliases
BDBM560646 (preferred) US11384066, Example 45 (source_name) BDBM560646 (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:BDBM560646 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM560646 Open - 10.7270/Q2988B7G
PubChem CID163303917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cncc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026552/BDB026552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026552/BDB026552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026552/BDB026552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026552/BDB026552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026552/BDB026552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM560646 IC50 0.88 nM Very high DOI: 10.7270/Q2988B7G 1