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BDBM63209

E3L003248
Internal ID: BDB003248
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003248/BDB003248.sdf
Basic Properties
Compound ID
E3L003248
Internal ID
BDB003248
Molecular formula
C18H12N2O2S
Molecular weight
320.373000
Exact mass
320.061949
XLogP
4.3083
TPSA
50.9300
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 3.53000000 nM
2 activity record(s) imported
InChIKey
PQLXBUALUZFSAJ-UHFFFAOYSA-N
SMILES
O=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(=S)[nH]1
Aliases
BDBM63209 (preferred) 3-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)chromen-2-one (source_name) BDBM63209 (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:BDBM63209 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM63209 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM63209 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID3380837 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(=S)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003248/BDB003248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003248/BDB003248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003248/BDB003248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003248/BDB003248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003248/BDB003248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM63209 IC50 3.53 nM Very high DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM63209 IC50 3.74 nM Very high DOI: 10.7270/Q2PG1Q6D 1