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N-methyl-2,6-dioxo-N-phenylpiperidine-3-carboxamide

E3L020200
Internal ID: BDB020200
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020200/BDB020200.sdf
Basic Properties
Compound ID
E3L020200
Internal ID
BDB020200
Molecular formula
C13H14N2O3
Molecular weight
246.266000
Exact mass
246.100442
XLogP
0.7022
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
ZIHMBJSGCXDRAK-UHFFFAOYSA-N
SMILES
CN(C(=O)C1CCC(=O)NC1=O)c1ccccc1
Aliases
BDBM475111 (preferred) N-methyl-2,6-dioxo-N-phenylpiperidine-3-carboxamide (source_name) BDBM475111 (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:BDBM475111 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475111 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475111 Open - 10.7270/Q2P84FZ1
PubChem CID138460915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)C1CCC(=O)NC1=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020200/BDB020200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020200/BDB020200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020200/BDB020200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020200/BDB020200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020200/BDB020200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475111 Kd >100000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records