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BDBM50282166

E3L050917
Internal ID: BDB050917
Activity data available Local docking-ready structure
Dock with Q9H160
Structure
/e3_file/ligand_db/generated/BDB050917/BDB050917.sdf
Basic Properties
Compound ID
E3L050917
Internal ID
BDB050917
Molecular formula
C35H29NO17S4
Molecular weight
863.875000
Exact mass
863.031832
XLogP
3.4247
TPSA
327.5000
HBA / HBD
13 / 9
Rotatable bonds
7
Heavy atoms / rings
57 / 6
Activity summary
Kd unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
JSZMPNBCMSNMSV-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(S(=O)(=O)Nc2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1
Aliases
BDBM50282166 (preferred) BDBM50282166 (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:BDBM50282166 medium
; target=Inhibitor of growth protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282166 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(O)c1ccc(S(=O)(=O)Nc2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050917/BDB050917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050917/BDB050917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050917/BDB050917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050917/BDB050917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050917/BDB050917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Inhibitor of growth protein 2
Q9H160
E3 ligase component 		BindingDB:BDBM50282166 Kd 16 nM High DOI: 10.1016/j.ejmech.2017.04.047
PMID: 28478342 		1