< Back to small molecule database

BDBM655758

E3L032987
Internal ID: BDB032987
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032987/BDB032987.sdf
Basic Properties
Compound ID
E3L032987
Internal ID
BDB032987
Molecular formula
C13H11N3O5S
Molecular weight
321.314000
Exact mass
321.041941
XLogP
2.5373
TPSA
111.4300
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZZYYSLSQRHACBF-UHFFFAOYSA-N
SMILES
CC(=O)Oc1cccc(C)c1C(=O)Nc1ncc([N+](=O)[O-])s1
Aliases
BDBM655758 (preferred) 3-Methyl-2-((5-nitrothiazol-2-yl)carbamoyl)phenylacetate (source_name) BDBM655758 (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:BDBM655758 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655758 Open - 10.7270/Q22N56JB
PubChem CID167361849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Oc1cccc(C)c1C(=O)Nc1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032987/BDB032987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032987/BDB032987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032987/BDB032987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032987/BDB032987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032987/BDB032987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655758 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1