< Back to small molecule database

BDBM50282167

E3L050918
Internal ID: BDB050918
Activity data available Local docking-ready structure
Dock with Q9H160
Structure
/e3_file/ligand_db/generated/BDB050918/BDB050918.sdf
Basic Properties
Compound ID
E3L050918
Internal ID
BDB050918
Molecular formula
C28H24O16S4
Molecular weight
744.752000
Exact mass
743.994719
XLogP
2.1724
TPSA
298.4000
HBA / HBD
12 / 8
Rotatable bonds
4
Heavy atoms / rings
48 / 5
Activity summary
Kd unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
JFYBCAFLVNKHHG-UHFFFAOYSA-N
SMILES
O=S(=O)(O)c1cc2c(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
Aliases
BDBM50282167 (preferred) 25,26,27,28-Tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid (source_name) BDBM50282167 (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:BDBM50282167 medium
; target=Inhibitor of growth protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282167 Open - 10.1016/j.ejmech.2017.04.047 PMID: 28478342
PubChem CID644084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(O)c1cc2c(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 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050918/BDB050918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050918/BDB050918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050918/BDB050918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050918/BDB050918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050918/BDB050918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Inhibitor of growth protein 2
Q9H160
E3 ligase component 		BindingDB:BDBM50282167 Kd 15 nM High DOI: 10.1016/j.ejmech.2017.04.047
PMID: 28478342 		1