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N-(5-nitroso-1,3-thiazol-2-yl)-2-phenoxybenzamide

E3L032903
Internal ID: BDB032903
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032903/BDB032903.sdf
Basic Properties
Compound ID
E3L032903
Internal ID
BDB032903
Molecular formula
C16H11N3O3S
Molecular weight
325.349000
Exact mass
325.052112
XLogP
4.5856
TPSA
80.6500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PELZDTGVUCCBHL-UHFFFAOYSA-N
SMILES
O=Nc1cnc(NC(=O)c2ccccc2Oc2ccccc2)s1
Aliases
BDBM655674 (preferred) N-(5-nitroso-1,3-thiazol-2-yl)-2-phenoxybenzamide (source_name) BDBM655674 (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:BDBM655674 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655674 Open - 10.7270/Q22N56JB
PubChem CID167361521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Nc1cnc(NC(=O)c2ccccc2Oc2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032903/BDB032903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032903/BDB032903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032903/BDB032903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032903/BDB032903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032903/BDB032903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655674 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1