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LIG000492

E3L065922
Internal ID: LIG000492
E3-ligand related Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000492/LIG000492.sdf
Basic Properties
Compound ID
E3L065922
Internal ID
LIG000492
Molecular formula
C16H22N4O2
Molecular weight
302.378000
Exact mass
302.174276
XLogP
0.6555
TPSA
64.6800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
GRQMMULSBXXEST-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1
Aliases
BDBM575269 (source_id) e3_ligand:62 (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:BDBM575269 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575269 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 direct_binder e3_ligand Yes Yes medium e3_ligand:62 high
CRBN
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 62 Open -
BindingDB BDBM575269 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM575269 BDBM575269 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 CN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000492/LIG000492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000492/LIG000492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000492/LIG000492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000492/LIG000492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000492/LIG000492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575269 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575269 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records