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Catechol

E3L000840
Internal ID: BDB000840
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB000840/BDB000840.sdf
Basic Properties
Compound ID
E3L000840
Internal ID
BDB000840
Molecular formula
C6H6O2
Molecular weight
110.112000
Exact mass
110.036779
XLogP
1.0978
TPSA
40.4600
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
8 / 1
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES
Oc1ccccc1O
Aliases
BDBM26188 (preferred) Catechol (source_name) BDBM26188 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM26188 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26188 Open - 10.1016/j.bmcl.2017.03.082 PMID: 28400230
PubChem CID289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000840/BDB000840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000840/BDB000840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000840/BDB000840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000840/BDB000840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000840/BDB000840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM26188 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2017.03.082
PMID: 28400230 		1