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BDBM50446435

E3L056577
Internal ID: BDB056577
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056577/BDB056577.sdf
Basic Properties
Compound ID
E3L056577
Internal ID
BDB056577
Molecular formula
C24H24ClN5O4
Molecular weight
481.940000
Exact mass
481.151682
XLogP
5.5733
TPSA
102.4900
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
VGVIWBCNXYVLQY-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnco2)n3C(=O)OC(C)(C)C)c(Cl)c1
Aliases
BDBM50446435 (preferred) Tert-Butyl 6-{[2-Chloro-4-(Dimethylcarbamoyl)phenyl]amino}-2-(1,3-Oxazol-5-Yl)-1h-Pyrrolo[3,2-C]pyridine-1-Carboxylate (source_name) BDBM50446435 (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:BDBM50446435 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446435 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID66548104 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnco2)n3C(=O)OC(C)(C)C)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056577/BDB056577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056577/BDB056577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056577/BDB056577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056577/BDB056577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056577/BDB056577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446435 IC50 75000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1