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Hinokitiol

E3L003536
Internal ID: BDB003536
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003536/BDB003536.sdf
Basic Properties
Compound ID
E3L003536
Internal ID
BDB003536
Molecular formula
C10H12O2
Molecular weight
164.204000
Exact mass
164.083730
XLogP
1.8758
TPSA
37.3000
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
12 / 1
Activity summary
IC50 unknown 3580.00000000 nM
2 activity record(s) imported
InChIKey
FUWUEFKEXZQKKA-UHFFFAOYSA-N
SMILES
CC(C)c1cccc(O)c(=O)c1
Aliases
BDBM79632 (preferred) Hinokitiol (source_name) BDBM79632 (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:BDBM79632 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79632 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79632 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID3611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cccc(O)c(=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003536/BDB003536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003536/BDB003536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003536/BDB003536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003536/BDB003536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003536/BDB003536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM79632 IC50 3890 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM79632 IC50 3580 nM Low DOI: 10.7270/Q2PG1Q6D 1