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BDBM733784

E3L036852
Internal ID: BDB036852
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036852/BDB036852.sdf
Basic Properties
Compound ID
E3L036852
Internal ID
BDB036852
Molecular formula
C15H18N2O5
Molecular weight
306.318000
Exact mass
306.121572
XLogP
0.5810
TPSA
84.9400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
FAKPUSOVYITPGI-UHFFFAOYSA-N
SMILES
COc1cc(OC)cc(C(=O)N(C)C2CCC(=O)NC2=O)c1
Aliases
BDBM733784 (preferred) N-(2,6-dioxopiperidin-3-yl)-3,5-dimethoxy-N-methylbenzamide (source_name) BDBM733784 (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:BDBM733784 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733784 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733784 Open - 10.7270/Q2FN1BRK
PubChem CID138466904 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(C(=O)N(C)C2CCC(=O)NC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036852/BDB036852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036852/BDB036852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036852/BDB036852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036852/BDB036852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036852/BDB036852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733784 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records