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BDBM50647317

E3L065176
Internal ID: BDB065176
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065176/BDB065176.sdf
Basic Properties
Compound ID
E3L065176
Internal ID
BDB065176
Molecular formula
C20H19ClN6O
Molecular weight
394.866000
Exact mass
394.130887
XLogP
4.0622
TPSA
78.8400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SMYIRTWZKCFRRG-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4cnn(C)c4)cc3Cl)cc2[nH]1
Aliases
BDBM50647317 (preferred) 6-[2-chloro-4-(1-methylpyrazol-4-yl)anilino]-N,N-dimethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (source_name) BDBM50647317 (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:BDBM50647317 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50647317 Open - 10.7270/Q2B85DT3 PMID: 38795520
PubChem CID177378553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4cnn(C)c4)cc3Cl)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065176/BDB065176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065176/BDB065176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065176/BDB065176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065176/BDB065176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065176/BDB065176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50647317 IC50 >100000 nM Low DOI: 10.7270/Q2B85DT3
PMID: 38795520 		1