< Back to small molecule database

LIG001702

E3L067132
Internal ID: LIG001702
E3-ligand related Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001702/LIG001702.sdf
Basic Properties
Compound ID
E3L067132
Internal ID
LIG001702
Molecular formula
C12H10N2O4
Molecular weight
246.222000
Exact mass
246.064057
XLogP
0.5722
TPSA
81.3100
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 < 1000.00000000 nM
9 activity record(s) imported
InChIKey
WCKFQKVNTHAOGC-UHFFFAOYSA-N
SMILES
O=C1CCC(n2c(=O)oc3ccccc32)C(=O)N1
Aliases
BDBM557425 (source_id) e3_ligand:63 (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:BDBM557425 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557425 medium
; target=Protein cereblon; DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:63 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 63 - -
BindingDB BDBM557425 Open - 10.7270/Q23T9MFH; 10.7270/Q2HT2T8T; 10.7270/Q2FN1BRK
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM557425 BDBM557425 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 O=C1CCC(n2c(=O)oc3ccccc32)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001702/LIG001702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001702/LIG001702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001702/LIG001702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001702/LIG001702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001702/LIG001702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557425 IC50 <1000 nM Uncertain DOI: 10.7270/Q23T9MFH 4 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557425 IC50 <1000 nM Uncertain DOI: 10.7270/Q2HT2T8T 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557425 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM557425 IC50 <1000 nM Uncertain DOI: 10.7270/Q2HT2T8T 1