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4-bromo-N-(2,6-dioxo-3-piperidinyl)-N-methylBenzamide

E3L036817
Internal ID: BDB036817
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036817/BDB036817.sdf
Basic Properties
Compound ID
E3L036817
Internal ID
BDB036817
Molecular formula
C13H13BrN2O3
Molecular weight
325.162000
Exact mass
324.010954
XLogP
1.3263
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
BPQSDNYVUOTAPJ-UHFFFAOYSA-N
SMILES
CN(C(=O)c1ccc(Br)cc1)C1CCC(=O)NC1=O
Aliases
BDBM733749 (preferred) 4-bromo-N-(2,6-dioxo-3-piperidinyl)-N-methylBenzamide (source_name) BDBM733749 (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:BDBM733749 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733749 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733749 Open - 10.7270/Q2FN1BRK
PubChem CID138467305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1ccc(Br)cc1)C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036817/BDB036817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036817/BDB036817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036817/BDB036817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036817/BDB036817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036817/BDB036817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733749 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records