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BDBM70514

E3L003351
Internal ID: BDB003351
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003351/BDB003351.sdf
Basic Properties
Compound ID
E3L003351
Internal ID
BDB003351
Molecular formula
C11H8N6O3S
Molecular weight
304.291000
Exact mass
304.037859
XLogP
1.9245
TPSA
112.7700
HBA / HBD
8 / 0
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 6190.00000000 nM
2 activity record(s) imported
InChIKey
DKEDPTHWDLKTQQ-UHFFFAOYSA-N
SMILES
Cn1nc([N+](=O)[O-])nc1Sc1nnc(-c2ccccc2)o1
Aliases
BDBM70514 (preferred) 2-[(2-Methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-5-phenyl-1,3,4-oxadiazole (source_name) BDBM70514 (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:BDBM70514 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM70514 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70514 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID890456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc([N+](=O)[O-])nc1Sc1nnc(-c2ccccc2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003351/BDB003351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003351/BDB003351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003351/BDB003351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003351/BDB003351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003351/BDB003351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM70514 IC50 12300 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM70514 IC50 6190 nM Low DOI: 10.7270/Q2PG1Q6D 1