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BDBM733766

E3L036834
Internal ID: BDB036834
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036834/BDB036834.sdf
Basic Properties
Compound ID
E3L036834
Internal ID
BDB036834
Molecular formula
C13H15N3O4
Molecular weight
277.280000
Exact mass
277.106256
XLogP
-0.0326
TPSA
88.6000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
OGQVAGLAHWGWLS-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)N(C)C2CCC(=O)NC2=O)ccn1
Aliases
BDBM733766 (preferred) N-(2,6-dioxopiperidin-3-yl)-2-methoxy-N-methylpyridine-4-carboxamide (source_name) BDBM733766 (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:BDBM733766 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733766 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733766 Open - 10.7270/Q2FN1BRK
PubChem CID138467486 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)N(C)C2CCC(=O)NC2=O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036834/BDB036834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036834/BDB036834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036834/BDB036834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036834/BDB036834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036834/BDB036834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733766 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records