< Back to small molecule database

BDBM79630

E3L003534
Internal ID: BDB003534
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003534/BDB003534.sdf
Basic Properties
Compound ID
E3L003534
Internal ID
BDB003534
Molecular formula
C25H21N3O7
Molecular weight
475.457000
Exact mass
475.137950
XLogP
4.4104
TPSA
114.1700
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 3910.00000000 nM
2 activity record(s) imported
InChIKey
PYPPZIWEEZEBBL-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)no2)cc(OC)c1OC
Aliases
BDBM79630 (preferred) N-{4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,3-benzodioxole-5-carboxamide (source_name) BDBM79630 (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:BDBM79630 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79630 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79630 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID2203454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)no2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003534/BDB003534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003534/BDB003534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003534/BDB003534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003534/BDB003534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003534/BDB003534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM79630 IC50 13400 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM79630 IC50 3910 nM Low DOI: 10.7270/Q2PG1Q6D 1