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BDBM50648056

E3L065200
Internal ID: BDB065200
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065200/BDB065200.sdf
Basic Properties
Compound ID
E3L065200
Internal ID
BDB065200
Molecular formula
C18H18ClN3O3S
Molecular weight
391.880000
Exact mass
391.075740
XLogP
3.3329
TPSA
82.2700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
KVLWDVXAVQTEGW-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
Aliases
BDBM50648056 (preferred) 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide (source_name) BDBM50648056 (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:BDBM50648056 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648056 Open - 10.7270/Q2FN1BXT PMID: 39190548
PubChem CID169501680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)cc2)c2cc[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065200/BDB065200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065200/BDB065200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065200/BDB065200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065200/BDB065200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065200/BDB065200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50648056 Kd 79 nM High DOI: 10.7270/Q2FN1BXT
PMID: 39190548 		1