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BDBM475109

E3L020198
Internal ID: BDB020198
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020198/BDB020198.sdf
Basic Properties
Compound ID
E3L020198
Internal ID
BDB020198
Molecular formula
C12H13N3O3
Molecular weight
247.254000
Exact mass
247.095691
XLogP
0.0972
TPSA
79.3700
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
WQKKYNJZTOMFEX-UHFFFAOYSA-N
SMILES
CN(C(=O)C1CCC(=O)NC1=O)c1ccccn1
Aliases
BDBM475109 (preferred) N-methyl-2,6-dioxo-N-2-pyridinyl-3-Piperidinecarboxamide (source_name) BDBM475109 (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:BDBM475109 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475109 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475109 Open - 10.7270/Q2P84FZ1
PubChem CID138460765 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)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020198/BDB020198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020198/BDB020198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020198/BDB020198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020198/BDB020198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020198/BDB020198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475109 Kd >100000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records