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BDBM50323214

E3L052613
Internal ID: BDB052613
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB052613/BDB052613.sdf
Basic Properties
Compound ID
E3L052613
Internal ID
BDB052613
Molecular formula
C30H18O10
Molecular weight
538.464000
Exact mass
538.089997
XLogP
5.5053
TPSA
170.8000
HBA / HBD
10 / 5
Rotatable bonds
4
Heavy atoms / rings
40 / 6
Activity summary
Ki unknown 12000.00000000 nM
2 activity record(s) imported
InChIKey
DWXKOQIOXVVGJJ-UHFFFAOYSA-N
SMILES
O=c1cc(O)cc2oc(-c3ccc(Oc4c(O)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)cc3)cc(O)c1-2
Aliases
BDBM50323214 (preferred) 6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-phenoxy]-5,7-dihydroxy-2-(4-hydroxy-phenyl)-chromen-4-one (source_name) BDBM50323214 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50323214 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50323214 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50323214 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID136127002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(O)cc2oc(-c3ccc(Oc4c(O)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)cc3)cc(O)c1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052613/BDB052613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052613/BDB052613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052613/BDB052613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052613/BDB052613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052613/BDB052613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50323214 Ki 13000 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50323214 Ki 12000 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1