< Back to small molecule database

BDBM655676

E3L032905
Internal ID: BDB032905
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032905/BDB032905.sdf
Basic Properties
Compound ID
E3L032905
Internal ID
BDB032905
Molecular formula
C12H9N3O5S
Molecular weight
307.287000
Exact mass
307.026291
XLogP
2.9385
TPSA
106.9500
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
USUNPXBGIRYQEC-UHFFFAOYSA-N
SMILES
COC(=O)Oc1ccccc1C(=O)Nc1ncc(N=O)s1
Aliases
BDBM655676 (preferred) Methyl [2-[(5-nitroso-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate (source_name) BDBM655676 (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:BDBM655676 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655676 Open - 10.7270/Q22N56JB
PubChem CID166873326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Oc1ccccc1C(=O)Nc1ncc(N=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032905/BDB032905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032905/BDB032905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032905/BDB032905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032905/BDB032905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032905/BDB032905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655676 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1