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7,8-dihydroxy-2-methyl-3-phenoxy-4H-chromen-4-one

E3L033816
Internal ID: BDB033816
Activity data available Local docking-ready structure
Dock with P62877 Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB033816/BDB033816.sdf
Basic Properties
Compound ID
E3L033816
Internal ID
BDB033816
Molecular formula
C16H12O5
Molecular weight
284.267000
Exact mass
284.068473
XLogP
3.3049
TPSA
79.9000
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 8900.00000000 nM
4 activity record(s) imported
InChIKey
WOQXPLPDTBCBCT-UHFFFAOYSA-N
SMILES
Cc1oc2c(O)c(O)ccc2c(=O)c1Oc1ccccc1
Aliases
BDBM677286 (preferred) 7,8-dihydroxy-2-methyl-3-phenoxy-4H-chromen-4-one (source_name) BDBM677286 (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:BDBM677286 medium
; target=E3 ubiquitin-protein ligase RBX1
Q13619 CUL4A
Cullin-4A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677286 medium
; target=E3 ubiquitin-protein ligase RBX1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM677286 Open - 10.7270/Q2N58RPB
PubChem CID5400219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc2c(O)c(O)ccc2c(=O)c1Oc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033816/BDB033816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033816/BDB033816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033816/BDB033816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033816/BDB033816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033816/BDB033816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677286 IC50 8900 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
Q13619
E3 ligase component 		BindingDB:BDBM677286 IC50 8900 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
Q13619
E3 ligase component 		BindingDB:BDBM677286 Kd 15000 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677286 Kd 15000 nM Low DOI: 10.7270/Q2N58RPB 1