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2-cyano-N-(2,6-dioxopiperidin-3-yl)benzamide

E3L036872
Internal ID: BDB036872
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036872/BDB036872.sdf
Basic Properties
Compound ID
E3L036872
Internal ID
BDB036872
Molecular formula
C13H11N3O3
Molecular weight
257.249000
Exact mass
257.080041
XLogP
0.0933
TPSA
99.0600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
ATFKRGJMPZBMON-UHFFFAOYSA-N
SMILES
N#Cc1ccccc1C(=O)NC1CCC(=O)NC1=O
Aliases
BDBM733804 (preferred) 2-cyano-N-(2,6-dioxopiperidin-3-yl)benzamide (source_name) BDBM733804 (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:BDBM733804 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733804 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733804 Open - 10.7270/Q2FN1BRK
PubChem CID53660992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccccc1C(=O)NC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036872/BDB036872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036872/BDB036872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036872/BDB036872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036872/BDB036872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036872/BDB036872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733804 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records