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3-[(2,6-Dioxopiperidin-3-yl)amino]benzonitrile

E3L027935
Internal ID: BDB027935
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027935/BDB027935.sdf
Basic Properties
Compound ID
E3L027935
Internal ID
BDB027935
Molecular formula
C12H11N3O2
Molecular weight
229.239000
Exact mass
229.085127
XLogP
0.7754
TPSA
81.9900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
GXQLOVJGQQULGB-UHFFFAOYSA-N
SMILES
N#Cc1cccc(NC2CCC(=O)NC2=O)c1
Aliases
BDBM575259 (preferred) 3-[(2,6-Dioxopiperidin-3-yl)amino]benzonitrile (source_name) BDBM575259 (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:BDBM575259 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575259 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575259 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID102816716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(NC2CCC(=O)NC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027935/BDB027935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027935/BDB027935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027935/BDB027935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027935/BDB027935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027935/BDB027935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575259 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575259 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records