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BDBM116775

E3L004946
Internal ID: BDB004946
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004946/BDB004946.sdf
Basic Properties
Compound ID
E3L004946
Internal ID
BDB004946
Molecular formula
C24H24N6O2S
Molecular weight
460.563000
Exact mass
460.168145
XLogP
4.7340
TPSA
122.8900
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.78000000 nM
1 activity record(s) imported
InChIKey
LMGGXHWFXQXVKE-CQSZACIVSA-N
SMILES
CC(C)c1csc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)n1
Aliases
BDBM116775 (preferred) N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-4-propan-2-yl-1,3-thiazole-2-carboxamide (source_name) BDBM116775 (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:BDBM116775 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116775 Open - 10.7270/Q21G0JZX
PubChem CID66763564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1csc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004946/BDB004946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004946/BDB004946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004946/BDB004946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004946/BDB004946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004946/BDB004946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116775 IC50 0.78 nM Very high DOI: 10.7270/Q21G0JZX 1