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Hu7691 free base

E3L061121
Internal ID: BDB061121
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061121/BDB061121.sdf
Basic Properties
Compound ID
E3L061121
Internal ID
BDB061121
Molecular formula
C22H21F3N4O
Molecular weight
414.431000
Exact mass
414.166746
XLogP
3.3799
TPSA
58.9500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PALTUSLCLFDFQQ-MGPUTAFESA-N
SMILES
Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
Aliases
BDBM50573869 (preferred) Hu7691 free base (source_name) BDBM50573869 (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:BDBM50573869 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573869 Open - 10.1021/acs.jmedchem.1c00815 PMID: 34375113
PubChem CID135274950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061121/BDB061121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061121/BDB061121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061121/BDB061121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061121/BDB061121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061121/BDB061121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50573869 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.1c00815
PMID: 34375113 		1