< Back to small molecule database

LIG001312

E3L066742
Internal ID: LIG001312
E3-ligand related Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001312/LIG001312.sdf
Basic Properties
Compound ID
E3L066742
Internal ID
LIG001312
Molecular formula
C14H13N3O3
Molecular weight
271.276000
Exact mass
271.095691
XLogP
0.6826
TPSA
81.0600
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 14500.00000000 nM
2 activity record(s) imported
InChIKey
RKAGXGJVJCKBPG-UHFFFAOYSA-N
SMILES
Cc1nc2ccccc2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM511644 (source_id) e3_ligand:152 (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:BDBM511644 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511644 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:152 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 152 - -
BindingDB BDBM511644 Open - 10.7270/Q2G44TFM
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM511644 BDBM511644 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 Cc1nc2ccccc2c(=O)n1C1CCC(=O)NC1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001312/LIG001312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001312/LIG001312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001312/LIG001312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001312/LIG001312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001312/LIG001312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511644 IC50 14500 nM Low DOI: 10.7270/Q2G44TFM 2 source records