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BDBM116686

E3L004871
Internal ID: BDB004871
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004871/BDB004871.sdf
Basic Properties
Compound ID
E3L004871
Internal ID
BDB004871
Molecular formula
C23H21N7O3
Molecular weight
443.467000
Exact mass
443.170588
XLogP
2.9527
TPSA
145.0100
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.25000000 nM
1 activity record(s) imported
InChIKey
ABXUNSYTKULRPM-CYBMUJFWSA-N
SMILES
COc1ncc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1
Aliases
BDBM116686 (preferred) 4-[[(1R)-1-[3-[(2-methoxypyrimidine-5-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116686 (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:BDBM116686 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116686 Open - 10.7270/Q21G0JZX
PubChem CID66763132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004871/BDB004871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004871/BDB004871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004871/BDB004871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004871/BDB004871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004871/BDB004871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116686 IC50 0.25 nM Very high DOI: 10.7270/Q21G0JZX 1