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BDBM50312990

E3L052100
Internal ID: BDB052100
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052100/BDB052100.sdf
Basic Properties
Compound ID
E3L052100
Internal ID
BDB052100
Molecular formula
C22H20FN3O4
Molecular weight
409.417000
Exact mass
409.143784
XLogP
1.6497
TPSA
103.5900
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 40000.00000000 nM
1 activity record(s) imported
InChIKey
RPGZQOOZHIEPJW-HNNXBMFYSA-N
SMILES
Cn1cc(C2=C(c3cccc(NC[C@H](O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21
Aliases
BDBM50312990 (preferred) 3-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-4-(5-fluoro-1-methylindol-3-yl)pyrrole-2,5-dione (source_name) BDBM50312990 (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:BDBM50312990 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312990 Open - 10.1016/j.bmcl.2010.01.038 PMID: 20138512
PubChem CID448238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C2=C(c3cccc(NC[C@H](O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052100/BDB052100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052100/BDB052100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052100/BDB052100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052100/BDB052100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052100/BDB052100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50312990 Kd 40000 nM Low DOI: 10.1016/j.bmcl.2010.01.038
PMID: 20138512 		1