< Back to small molecule database

BDBM733729

E3L036797
Internal ID: BDB036797
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036797/BDB036797.sdf
Basic Properties
Compound ID
E3L036797
Internal ID
BDB036797
Molecular formula
C12H13N3O4
Molecular weight
263.253000
Exact mass
263.090606
XLogP
-0.3748
TPSA
97.3900
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
VHXHJADKMQDORB-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NC2CCC(=O)NC2=O)ccn1
Aliases
BDBM733729 (preferred) N-(2,6-dioxopiperidin-3-yl)-2-methoxypyridine-4-carboxamide (source_name) BDBM733729 (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:BDBM733729 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733729 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733729 Open - 10.7270/Q2FN1BRK
PubChem CID138467584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NC2CCC(=O)NC2=O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036797/BDB036797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036797/BDB036797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036797/BDB036797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036797/BDB036797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036797/BDB036797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733729 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records