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3-[(2,6-Dioxopiperidin-3-yl)amino]-4-methylbenzonitrile

E3L027946
Internal ID: BDB027946
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027946/BDB027946.sdf
Basic Properties
Compound ID
E3L027946
Internal ID
BDB027946
Molecular formula
C13H13N3O2
Molecular weight
243.266000
Exact mass
243.100777
XLogP
1.0838
TPSA
81.9900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
Kd > 100000.00000000 nM
4 activity record(s) imported
InChIKey
DTNTYBVKRGXVCD-UHFFFAOYSA-N
SMILES
Cc1ccc(C#N)cc1NC1CCC(=O)NC1=O
Aliases
BDBM575271 (preferred) 3-[(2,6-Dioxopiperidin-3-yl)amino]-4-methylbenzonitrile (source_name) BDBM575271 (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:BDBM575271 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575271 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575271 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C#N)cc1NC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027946/BDB027946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027946/BDB027946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027946/BDB027946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027946/BDB027946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027946/BDB027946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575271 Kd >100000 nM Low DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575271 Kd >100000 nM Low DOI: 10.7270/Q20869F6 2 source records