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BDBM627111

E3L031321
Internal ID: BDB031321
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031321/BDB031321.sdf
Basic Properties
Compound ID
E3L031321
Internal ID
BDB031321
Molecular formula
C14H18N4O4S
Molecular weight
338.389000
Exact mass
338.104876
XLogP
0.1454
TPSA
115.1300
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
VIVCQPMJPGVOCI-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
Aliases
BDBM627111 (preferred) N-(1-acetylpiperidin-4-yl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (source_name) BDBM627111 (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:BDBM627111 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627111 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627111 Open - 10.7270/Q2HD80T6
PubChem CID110715031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(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/BDB031321/BDB031321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031321/BDB031321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031321/BDB031321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031321/BDB031321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031321/BDB031321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627111 Kd 8 nM Very high DOI: 10.7270/Q2HD80T6 2 source records