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BDBM627112

E3L031322
Internal ID: BDB031322
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031322/BDB031322.sdf
Basic Properties
Compound ID
E3L031322
Internal ID
BDB031322
Molecular formula
C15H13N3O5S
Molecular weight
347.352000
Exact mass
347.057592
XLogP
1.4436
TPSA
121.1200
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 82.00000000 nM
2 activity record(s) imported
InChIKey
FJIKOFUNUATRPB-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
Aliases
BDBM627112 (preferred) Methyl 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]benzoate (source_name) BDBM627112 (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:BDBM627112 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627112 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627112 Open - 10.7270/Q2HD80T6
PubChem CID137526101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031322/BDB031322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031322/BDB031322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031322/BDB031322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031322/BDB031322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031322/BDB031322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627112 Kd 82 nM High DOI: 10.7270/Q2HD80T6 2 source records