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BDBM475108

E3L020197
Internal ID: BDB020197
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020197/BDB020197.sdf
Basic Properties
Compound ID
E3L020197
Internal ID
BDB020197
Molecular formula
C14H16N2O4
Molecular weight
276.292000
Exact mass
276.111007
XLogP
0.7108
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
JEMXHDBDXNNWES-UHFFFAOYSA-N
SMILES
COc1ccccc1N(C)C(=O)C1CCC(=O)NC1=O
Aliases
BDBM475108 (preferred) N-(2-methoxyphenyl)-N-methyl-2,6-dioxo-3-Piperidinecarboxamide (source_name) BDBM475108 (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:BDBM475108 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475108 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475108 Open - 10.7270/Q2P84FZ1
PubChem CID138460761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N(C)C(=O)C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020197/BDB020197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020197/BDB020197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020197/BDB020197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020197/BDB020197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020197/BDB020197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475108 Kd >100000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records