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BDBM43475

E3L002268
Internal ID: BDB002268
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002268/BDB002268.sdf
Basic Properties
Compound ID
E3L002268
Internal ID
BDB002268
Molecular formula
C17H11BrN2O3
Molecular weight
371.190000
Exact mass
369.995304
XLogP
2.8673
TPSA
80.4700
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 7820.00000000 nM
3 activity record(s) imported
InChIKey
DGFNGIZXCZHTQK-BQYQJAHWSA-N
SMILES
Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(Br)c1)C2=O
Aliases
BDBM43475 (preferred) 4-amino-2-[(E)-3-(3-bromophenyl)prop-2-enoyl]isoindole-1,3-dione (source_name) BDBM43475 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43475 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43475 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID5854374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(Br)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002268/BDB002268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002268/BDB002268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002268/BDB002268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002268/BDB002268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002268/BDB002268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43475 EC50 18070 nM Low DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43475 EC50 16520 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43475 EC50 7820 nM Low DOI: 10.7270/Q21J984Z 1