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BDBM50443497

E3L056415
Internal ID: BDB056415
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056415/BDB056415.sdf
Basic Properties
Compound ID
E3L056415
Internal ID
BDB056415
Molecular formula
C22H20ClN3O3S
Molecular weight
441.940000
Exact mass
441.091390
XLogP
4.6081
TPSA
84.0800
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1941.00000000 nM
1 activity record(s) imported
InChIKey
WLFSRGQMGIETKN-UHFFFAOYSA-N
SMILES
COc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNS(C)(=O)=O)c2)cc1
Aliases
BDBM50443497 (preferred) N-[[3-[5-chloro-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide (source_name) BDBM50443497 (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:BDBM50443497 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443497 Open - 10.1021/jm401115g PMID: 24195668
PubChem CID72737419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNS(C)(=O)=O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056415/BDB056415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056415/BDB056415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056415/BDB056415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056415/BDB056415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056415/BDB056415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443497 IC50 1941 nM Low DOI: 10.1021/jm401115g
PMID: 24195668 		1