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BDBM511649

E3L021137
Internal ID: BDB021137
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021137/BDB021137.sdf
Basic Properties
Compound ID
E3L021137
Internal ID
BDB021137
Molecular formula
C21H17N3O5
Molecular weight
391.383000
Exact mass
391.116821
XLogP
1.0178
TPSA
112.6500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 619.00000000 nM
2 activity record(s) imported
InChIKey
ZIHUTMFSSZFOJL-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(C(=O)NCc4ccccc4)cc3C2=O)C(=O)N1
Aliases
BDBM511649 (preferred) N-benzyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carboxamide (source_name) BDBM511649 (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:BDBM511649 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511649 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511649 Open - 10.7270/Q2G44TFM
PubChem CID121439770 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(C(=O)NCc4ccccc4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021137/BDB021137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021137/BDB021137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021137/BDB021137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021137/BDB021137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021137/BDB021137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511649 IC50 619 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records