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US11384066, Example 81

E3L026568
Internal ID: BDB026568
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB026568/BDB026568.sdf
Basic Properties
Compound ID
E3L026568
Internal ID
BDB026568
Molecular formula
C25H28ClF2N5O4S
Molecular weight
568.046000
Exact mass
567.151859
XLogP
4.4898
TPSA
128.2800
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 0.77000000 nM
1 activity record(s) imported
InChIKey
FHRIIKWRIVKZRG-SGANQWHYSA-N
SMILES
Cc1cc(Nc2cc(S(C)(=O)=O)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
Aliases
BDBM560662 (preferred) US11384066, Example 81 (source_name) BDBM560662 (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:BDBM560662 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM560662 Open - 10.7270/Q2988B7G
PubChem CID163303818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(S(C)(=O)=O)c(F)c(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/BDB026568/BDB026568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026568/BDB026568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026568/BDB026568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026568/BDB026568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026568/BDB026568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM560662 IC50 0.77 nM Very high DOI: 10.7270/Q2988B7G 1