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BDBM627131

E3L031341
Internal ID: BDB031341
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031341/BDB031341.sdf
Basic Properties
Compound ID
E3L031341
Internal ID
BDB031341
Molecular formula
C15H11N3O4S
Molecular weight
329.337000
Exact mass
329.047027
XLogP
2.4032
TPSA
107.9600
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
WHELNIBEKNHPPN-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(NS(=O)(=O)c3coc4ccccc34)cc2[nH]1
Aliases
BDBM627131 (preferred) N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-benzofuran-3-sulfonamide (source_name) BDBM627131 (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:BDBM627131 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627131 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627131 Open - 10.7270/Q2HD80T6
PubChem CID137532061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(NS(=O)(=O)c3coc4ccccc34)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031341/BDB031341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031341/BDB031341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031341/BDB031341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031341/BDB031341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031341/BDB031341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627131 Kd 22 nM High DOI: 10.7270/Q2HD80T6 2 source records