< Back to small molecule database

2-acetamido-N-(4-(methylsulfonyl)thiazol-2-yl)benzamide

E3L032878
Internal ID: BDB032878
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032878/BDB032878.sdf
Basic Properties
Compound ID
E3L032878
Internal ID
BDB032878
Molecular formula
C13H13N3O4S2
Molecular weight
339.398000
Exact mass
339.034748
XLogP
1.7573
TPSA
105.2300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UTCJARHTYVMDTO-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccccc1C(=O)Nc1nc(S(C)(=O)=O)cs1
Aliases
BDBM655649 (preferred) 2-acetamido-N-(4-(methylsulfonyl)thiazol-2-yl)benzamide (source_name) BDBM655649 (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:BDBM655649 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655649 Open - 10.7270/Q22N56JB
PubChem CID166872718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccccc1C(=O)Nc1nc(S(C)(=O)=O)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032878/BDB032878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032878/BDB032878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032878/BDB032878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032878/BDB032878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032878/BDB032878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655649 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1