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BDBM116507

E3L004720
Internal ID: BDB004720
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004720/BDB004720.sdf
Basic Properties
Compound ID
E3L004720
Internal ID
BDB004720
Molecular formula
C18H19N5O2
Molecular weight
337.383000
Exact mass
337.153875
XLogP
1.8492
TPSA
116.1500
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
HNAFGFOVDGEYQN-OAHLLOKOSA-N
SMILES
COc1cc(C(N)=O)c2ncnc(N[C@H](CN)c3ccccc3)c2c1
Aliases
BDBM116507 (preferred) 4-[[(1S)-2-amino-1-phenylethyl]amino]-6-methoxyquinazoline-8-carboxamide (source_name) BDBM116507 (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:BDBM116507 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116507 Open - 10.7270/Q21G0JZX
PubChem CID46869380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(N)=O)c2ncnc(N[C@H](CN)c3ccccc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004720/BDB004720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004720/BDB004720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004720/BDB004720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004720/BDB004720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004720/BDB004720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116507 IC50 48 nM High DOI: 10.7270/Q21G0JZX 1