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BDBM50647316

E3L065175
Internal ID: BDB065175
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065175/BDB065175.sdf
Basic Properties
Compound ID
E3L065175
Internal ID
BDB065175
Molecular formula
C18H20ClN5O3S
Molecular weight
421.910000
Exact mass
421.097538
XLogP
2.9120
TPSA
98.4000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
WWAPUHXVVWFCFW-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cc2cnc(Nc3ccc(S(=O)(=O)N(C)C)cc3Cl)cc2[nH]1
Aliases
BDBM50647316 (preferred) 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-N,N-dimethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (source_name) BDBM50647316 (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:BDBM50647316 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50647316 Open - 10.7270/Q2B85DT3 PMID: 38795520
PubChem CID177378552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cc2cnc(Nc3ccc(S(=O)(=O)N(C)C)cc3Cl)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065175/BDB065175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065175/BDB065175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065175/BDB065175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065175/BDB065175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065175/BDB065175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50647316 IC50 >40000 nM Low DOI: 10.7270/Q2B85DT3
PMID: 38795520 		1