< Back to small molecule database

BDBM116571

E3L004778
Internal ID: BDB004778
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004778/BDB004778.sdf
Basic Properties
Compound ID
E3L004778
Internal ID
BDB004778
Molecular formula
C25H19F4N5O2
Molecular weight
497.452000
Exact mass
497.147488
XLogP
5.3120
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 0.11000000 nM
1 activity record(s) imported
InChIKey
PELODSQJHQJMMD-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(F)(F)F)ccc2F)c1
Aliases
BDBM116571 (preferred) 4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116571 (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:BDBM116571 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116571 Open - 10.7270/Q21G0JZX
PubChem CID66763188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(F)(F)F)ccc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004778/BDB004778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004778/BDB004778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004778/BDB004778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004778/BDB004778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004778/BDB004778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116571 IC50 0.11 nM Very high DOI: 10.7270/Q21G0JZX 1