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BDBM79634

E3L003538
Internal ID: BDB003538
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003538/BDB003538.sdf
Basic Properties
Compound ID
E3L003538
Internal ID
BDB003538
Molecular formula
C15H10ClFO2
Molecular weight
276.694000
Exact mass
276.035335
XLogP
4.0808
TPSA
37.3000
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 5740.00000000 nM
2 activity record(s) imported
InChIKey
UYFBYCDIONYXGW-CMDGGOBGSA-N
SMILES
O=C(/C=C/c1c(F)cccc1Cl)c1ccc(O)cc1
Aliases
BDBM79634 (preferred) (2E)-3-(2-chloro-6-fluorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (source_name) BDBM79634 (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:BDBM79634 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79634 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79634 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID5921223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1c(F)cccc1Cl)c1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003538/BDB003538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003538/BDB003538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003538/BDB003538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003538/BDB003538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003538/BDB003538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM79634 IC50 6640 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM79634 IC50 5740 nM Low DOI: 10.7270/Q2PG1Q6D 1