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8-Hydroperoxy-7-methoxy-2-methyl-3-phenoxychromen-4-one

E3L033817
Internal ID: BDB033817
Activity data available Local docking-ready structure
Dock with P62877 Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB033817/BDB033817.sdf
Basic Properties
Compound ID
E3L033817
Internal ID
BDB033817
Molecular formula
C17H14O6
Molecular weight
314.293000
Exact mass
314.079038
XLogP
3.7541
TPSA
78.1300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Kd > 500000.00000000 nM
2 activity record(s) imported
InChIKey
NSAPEARRHMMKSK-UHFFFAOYSA-N
SMILES
COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1OO
Aliases
BDBM677287 (preferred) 8-Hydroperoxy-7-methoxy-2-methyl-3-phenoxychromen-4-one (source_name) BDBM677287 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P62877 RBX1;RNF75;ROC1
E3 ubiquitin-protein ligase RBX1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677287 medium
; target=E3 ubiquitin-protein ligase RBX1
Q13619 CUL4A
Cullin-4A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677287 medium
; target=E3 ubiquitin-protein ligase RBX1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM677287 Open - 10.7270/Q2N58RPB
PubChem CID171594341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1OO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033817/BDB033817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033817/BDB033817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033817/BDB033817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033817/BDB033817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033817/BDB033817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RBX1
Q13619
E3 ligase component 		BindingDB:BDBM677287 Kd >500000 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677287 Kd >500000 nM Low DOI: 10.7270/Q2N58RPB 1