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BDBM24722

E3L000749
Internal ID: BDB000749
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000749/BDB000749.sdf
Basic Properties
Compound ID
E3L000749
Internal ID
BDB000749
Molecular formula
C19H20N4O
Molecular weight
320.396000
Exact mass
320.163711
XLogP
3.5848
TPSA
73.5700
HBA / HBD
2 / 3
Rotatable bonds
0
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
FAZCZSABHVLDMD-UHFFFAOYSA-N
SMILES
Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)NC(=O)C3(C)C
Aliases
BDBM24722 (preferred) 7,7,16-Trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (source_name) BDBM24722 (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:BDBM24722 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24722 Open - 10.1021/jm800052b PMID: 18630890
PubChem CID135929100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)NC(=O)C3(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000749/BDB000749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000749/BDB000749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000749/BDB000749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000749/BDB000749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000749/BDB000749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24722 IC50 2 nM Very high DOI: 10.1021/jm800052b
PMID: 18630890 		1