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16

E3L066272
Internal ID: LIG000842
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000842/LIG000842.sdf
Basic Properties
Compound ID
E3L066272
Internal ID
LIG000842
Molecular formula
C23H23N7O3
Molecular weight
445.483000
Exact mass
445.186238
XLogP
1.1738
TPSA
137.3100
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
LAXPQGCLPHSTCP-UHFFFAOYSA-N
SMILES
Nc1n[nH]c2c(CN3CCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc12
Aliases
16 (preferred) BDBM755956 (source_id) MolGlueDB:1507 (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:BDBM755956 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755956 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1507 Open -
BindingDB BDBM755956 Open - 10.7270/Q2WM1K1R
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM755956 BDBM755956 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 Nc1n[nH]c2c(CN3CCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc12 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000842/LIG000842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000842/LIG000842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000842/LIG000842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000842/LIG000842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000842/LIG000842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755956 IC50 <10 nM Very high DOI: 10.7270/Q2WM1K1R 2 source records