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6-NH2-EM12

E3L066270
Internal ID: LIG000840
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000840/LIG000840.sdf
Basic Properties
Compound ID
E3L066270
Internal ID
LIG000840
Molecular formula
C13H13N3O3
Molecular weight
259.265000
Exact mass
259.095691
XLogP
0.0298
TPSA
92.5000
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 658.00000000 nM
3 activity record(s) imported
InChIKey
LAGNQECGHYBSCQ-UHFFFAOYSA-N
SMILES
Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
6-NH2-EM12 (preferred) BDBM50614101 (source_id) MolGlueDB:811 (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:BDBM50614101 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50614101 medium
; target=Protein cereblon; DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB811 Open -
BindingDB BDBM50614101 Open - 10.7270/Q2FN1BRK; 10.7270/Q2V12923 PMID: 36970148
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50614101 BDBM50614101 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 Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000840/LIG000840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000840/LIG000840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000840/LIG000840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000840/LIG000840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000840/LIG000840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM50614101 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50614101 IC50 658 nM Moderate DOI: 10.7270/Q2V12923
PMID: 36970148 		1