< Back to small molecule database

BDBM50648057

E3L065201
Internal ID: BDB065201
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065201/BDB065201.sdf
Basic Properties
Compound ID
E3L065201
Internal ID
BDB065201
Molecular formula
C22H20ClN5O4S
Molecular weight
485.953000
Exact mass
485.092453
XLogP
3.9152
TPSA
117.2800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Kd unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
ZCEDSBRRQLSVCI-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3cnccn3)c2)c2cc[nH]c12
Aliases
BDBM50648057 (preferred) 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide (source_name) BDBM50648057 (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:BDBM50648057 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648057 Open - 10.7270/Q2FN1BXT PMID: 39190548
PubChem CID169501681 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)c(Oc3cnccn3)c2)c2cc[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065201/BDB065201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065201/BDB065201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065201/BDB065201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065201/BDB065201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065201/BDB065201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50648057 Kd 100 nM High DOI: 10.7270/Q2FN1BXT
PMID: 39190548 		1