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BDBM92793

E3L004020
Internal ID: BDB004020
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004020/BDB004020.sdf
Basic Properties
Compound ID
E3L004020
Internal ID
BDB004020
Molecular formula
C18H16N6O2
Molecular weight
348.366000
Exact mass
348.133474
XLogP
2.1616
TPSA
136.0200
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
DYZNHQCKJOEZRJ-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1
Aliases
BDBM92793 (preferred) 2-({2-[(4-Carbamoylphenyl)amino]pyrimidin-4-Yl}amino)benzamide (source_name) BDBM92793 (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:BDBM92793 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92793 Open - 10.1021/jm300334d PMID: 22803810
PubChem CID60138156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004020/BDB004020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004020/BDB004020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004020/BDB004020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004020/BDB004020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004020/BDB004020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92793 IC50 38 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1