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BDBM34449

E3L001852
Internal ID: BDB001852
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB001852/BDB001852.sdf
Basic Properties
Compound ID
E3L001852
Internal ID
BDB001852
Molecular formula
C16H15N3O5S
Molecular weight
361.379000
Exact mass
361.073242
XLogP
1.8337
TPSA
121.1200
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
ZOJZDPRLQIFCHK-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
Aliases
BDBM34449 (preferred) ethyl 4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]amino}benzoate (source_name) BDBM34449 (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:BDBM34449 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM34449 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34449 Open - 10.7270/Q2HD80T6
PubChem CID2210444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001852/BDB001852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001852/BDB001852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001852/BDB001852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001852/BDB001852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001852/BDB001852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM34449 Kd 100 nM High DOI: 10.7270/Q2HD80T6 2 source records