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2-(Methyl(5-nitrothiazol-2-yl)carbamoyl)phenylacetate

E3L032843
Internal ID: BDB032843
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032843/BDB032843.sdf
Basic Properties
Compound ID
E3L032843
Internal ID
BDB032843
Molecular formula
C13H11N3O5S
Molecular weight
321.314000
Exact mass
321.041941
XLogP
2.2532
TPSA
102.6400
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
NLWSAVAGAGOZAL-UHFFFAOYSA-N
SMILES
CC(=O)Oc1ccccc1C(=O)N(C)c1ncc([N+](=O)[O-])s1
Aliases
BDBM655614 (preferred) 2-(Methyl(5-nitrothiazol-2-yl)carbamoyl)phenylacetate (source_name) BDBM655614 (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:BDBM655614 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655614 Open - 10.7270/Q22N56JB
PubChem CID167361856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Oc1ccccc1C(=O)N(C)c1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032843/BDB032843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032843/BDB032843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032843/BDB032843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032843/BDB032843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032843/BDB032843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655614 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1