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BDBM511665

E3L021151
Internal ID: BDB021151
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021151/BDB021151.sdf
Basic Properties
Compound ID
E3L021151
Internal ID
BDB021151
Molecular formula
C15H12ClN3O5
Molecular weight
349.730000
Exact mass
349.046548
XLogP
0.2651
TPSA
112.6500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 21.00000000 nM
2 activity record(s) imported
InChIKey
OIDIVJNMVBHPAC-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(NC(=O)CCl)cc3C2=O)C(=O)N1
Aliases
BDBM511665 (preferred) 2-Chloro-N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)acetamide (source_name) BDBM511665 (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:BDBM511665 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511665 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511665 Open - 10.7270/Q2G44TFM
PubChem CID121448673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(NC(=O)CCl)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021151/BDB021151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021151/BDB021151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021151/BDB021151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021151/BDB021151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021151/BDB021151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511665 IC50 21 nM High DOI: 10.7270/Q2G44TFM 2 source records