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BDBM50647318

E3L065177
Internal ID: BDB065177
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065177/BDB065177.sdf
Basic Properties
Compound ID
E3L065177
Internal ID
BDB065177
Molecular formula
C23H26ClN5O3
Molecular weight
455.946000
Exact mass
455.172417
XLogP
3.9127
TPSA
90.5600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
VXHHRUITLRQZFT-UHFFFAOYSA-N
SMILES
COC1CCN(C(=O)c2ccc(Nc3cc4[nH]c(C(=O)N(C)C)cc4cn3)c(Cl)c2)CC1
Aliases
BDBM50647318 (preferred) 6-[2-chloro-4-(4-methoxypiperidine-1-carbonyl)anilino]-N,N-dimethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (source_name) BDBM50647318 (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:BDBM50647318 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50647318 Open - 10.7270/Q2B85DT3 PMID: 38795520
PubChem CID177378554 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCN(C(=O)c2ccc(Nc3cc4[nH]c(C(=O)N(C)C)cc4cn3)c(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065177/BDB065177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065177/BDB065177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065177/BDB065177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065177/BDB065177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065177/BDB065177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50647318 IC50 >100000 nM Low DOI: 10.7270/Q2B85DT3
PMID: 38795520 		1