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BDBM50255013

E3L049994
Internal ID: BDB049994
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049994/BDB049994.sdf
Basic Properties
Compound ID
E3L049994
Internal ID
BDB049994
Molecular formula
C18H16F3IN4O4
Molecular weight
536.248000
Exact mass
536.016838
XLogP
1.9692
TPSA
147.5400
HBA / HBD
5 / 5
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
HKMQIJIERJBQIP-NSHDSACASA-N
SMILES
NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
Aliases
BDBM50255013 (preferred) (S)-5-((2,4-diamino-4-oxobutanamido)methyl)-3,4-difluoro-2-(2-fluoro-4-iodophenylamino)benzoic acid (source_name) BDBM50255013 (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:BDBM50255013 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255013 Open - 10.1016/j.bmcl.2008.10.108 PMID: 19019675
PubChem CID44570554 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049994/BDB049994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049994/BDB049994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049994/BDB049994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049994/BDB049994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049994/BDB049994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50255013 IC50 2000 nM Low DOI: 10.1016/j.bmcl.2008.10.108
PMID: 19019675 		1