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BDBM50647319

E3L065178
Internal ID: BDB065178
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065178/BDB065178.sdf
Basic Properties
Compound ID
E3L065178
Internal ID
BDB065178
Molecular formula
C24H28ClN5O4
Molecular weight
485.972000
Exact mass
485.182982
XLogP
4.6201
TPSA
96.7700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
FSBZLMWCSXRVNQ-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(C(=O)N(C)C)n3C(=O)OC(C)(C)C)c(Cl)c1
Aliases
BDBM50647319 (preferred) Tert-butyl 6-[2-chloro-4-(dimethylcarbamoyl)anilino]-2-(dimethylcarbamoyl)pyrrolo[3,2-c]pyridine-1-carboxylate (source_name) BDBM50647319 (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:BDBM50647319 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50647319 Open - 10.7270/Q2B85DT3 PMID: 38795520
PubChem CID177378555 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(C(=O)N(C)C)n3C(=O)OC(C)(C)C)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065178/BDB065178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065178/BDB065178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065178/BDB065178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065178/BDB065178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065178/BDB065178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50647319 IC50 23000 nM Low DOI: 10.7270/Q2B85DT3
PMID: 38795520 		1