< Back to small molecule database

11d

E3L066845
Internal ID: LIG001415
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001415/LIG001415.sdf
Basic Properties
Compound ID
E3L066845
Internal ID
LIG001415
Molecular formula
C13H15N3O4
Molecular weight
277.280000
Exact mass
277.106256
XLogP
-0.1876
TPSA
110.5200
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Ki unknown 11000.00000000 nM
4 activity record(s) imported
InChIKey
SLGDHJMSLPDYEO-UHFFFAOYSA-N
SMILES
COc1cc(N)ccc1C(=O)NC1CCC(=O)NC1=O
Aliases
11d (preferred) BDBM50630599 (source_id) MolGlueDB:639 (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:BDBM50630599 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50630599 medium
; target=Protein cereblon; DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB639 Open -
BindingDB BDBM50630599 Open - 10.7270/Q2FN1BRK; 10.1021/acs.jmedchem.3c00851 PMID: 37902300
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630599 BDBM50630599 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N)ccc1C(=O)NC1CCC(=O)NC1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001415/LIG001415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001415/LIG001415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001415/LIG001415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001415/LIG001415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001415/LIG001415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM50630599 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630599 IC50 28000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630599 Ki 11000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1