< Back to small molecule database

3-(3-bromo-N-methylanilino)piperidine-2,6-dione

E3L027936
Internal ID: BDB027936
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027936/BDB027936.sdf
Basic Properties
Compound ID
E3L027936
Internal ID
BDB027936
Molecular formula
C12H13BrN2O2
Molecular weight
297.152000
Exact mass
296.016040
XLogP
1.6905
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
DZRJOSAVROEMQV-UHFFFAOYSA-N
SMILES
CN(c1cccc(Br)c1)C1CCC(=O)NC1=O
Aliases
BDBM575260 (preferred) 3-(3-bromo-N-methylanilino)piperidine-2,6-dione (source_name) BDBM575260 (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:BDBM575260 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575260 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575260 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573408 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1cccc(Br)c1)C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027936/BDB027936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027936/BDB027936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027936/BDB027936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027936/BDB027936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027936/BDB027936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575260 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575260 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records