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BDBM557642

E3L026389
Internal ID: BDB026389
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026389/BDB026389.sdf
Basic Properties
Compound ID
E3L026389
Internal ID
BDB026389
Molecular formula
C14H13BrN2O4
Molecular weight
353.172000
Exact mass
352.005869
XLogP
1.7476
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 < 1000.00000000 nM
2 activity record(s) imported
InChIKey
IKMIKJDOOONTCZ-GHMZBOCLSA-N
SMILES
O=C1CC[C@@H](N2C[C@H](c3ccc(Br)cc3)OC2=O)C(=O)N1
Aliases
BDBM557642 (preferred) (3R)-3-[(5S)-5-(4-bromophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione (source_name) BDBM557642 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557642 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557642 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM557642 Open - 10.7270/Q23T9MFH
PubChem CID138496533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](N2C[C@H](c3ccc(Br)cc3)OC2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026389/BDB026389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026389/BDB026389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026389/BDB026389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026389/BDB026389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026389/BDB026389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557642 IC50 <1000 nM Uncertain DOI: 10.7270/Q23T9MFH 2 source records