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2,4'-Dihydroxydiphenylmethane

E3L062901
Internal ID: BDB062901
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062901/BDB062901.sdf
Basic Properties
Compound ID
E3L062901
Internal ID
BDB062901
Molecular formula
C13H12O2
Molecular weight
200.237000
Exact mass
200.083730
XLogP
2.6886
TPSA
40.4600
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
Kd unknown 1000000.00000000 nM
1 activity record(s) imported
InChIKey
LVLNPXCISNPHLE-UHFFFAOYSA-N
SMILES
Oc1ccc(Cc2ccccc2O)cc1
Aliases
BDBM50607374 (preferred) 2,4'-Dihydroxydiphenylmethane (source_name) BDBM50607374 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50607374 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607374 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID75576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(Cc2ccccc2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062901/BDB062901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062901/BDB062901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062901/BDB062901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062901/BDB062901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062901/BDB062901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607374 Kd 1000000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1