< Back to small molecule database

BDBM50282158

E3L050911
Internal ID: BDB050911
Activity data available Local docking-ready structure
Dock with Q9H160
Structure
/e3_file/ligand_db/generated/BDB050911/BDB050911.sdf
Basic Properties
Compound ID
E3L050911
Internal ID
BDB050911
Molecular formula
C35H29NO14S3
Molecular weight
783.811000
Exact mass
783.075018
XLogP
4.1780
TPSA
273.1300
HBA / HBD
11 / 8
Rotatable bonds
5
Heavy atoms / rings
53 / 6
Activity summary
Kd unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
IQLQXLWUDUABAJ-UHFFFAOYSA-N
SMILES
O=C(Nc1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2)c1ccccc1
Aliases
BDBM50282158 (preferred) BDBM50282158 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9H160 ING2;ING1L
Inhibitor of growth protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50282158 medium
; target=Inhibitor of growth protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282158 Open - 10.1016/j.ejmech.2017.04.047 PMID: 28478342
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050911/BDB050911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050911/BDB050911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050911/BDB050911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050911/BDB050911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050911/BDB050911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Inhibitor of growth protein 2
Q9H160
E3 ligase component 		BindingDB:BDBM50282158 Kd 50 nM High DOI: 10.1016/j.ejmech.2017.04.047
PMID: 28478342 		1