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BDBM655684

E3L032913
Internal ID: BDB032913
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032913/BDB032913.sdf
Basic Properties
Compound ID
E3L032913
Internal ID
BDB032913
Molecular formula
C13H11N3O5S
Molecular weight
321.314000
Exact mass
321.041941
XLogP
2.3208
TPSA
122.4300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
WDSSSJBVRPGMCV-UHFFFAOYSA-N
SMILES
O=C(O)CCc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
Aliases
BDBM655684 (preferred) 3-(2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl)propanoic acid (source_name) BDBM655684 (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:BDBM655684 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655684 Open - 10.7270/Q22N56JB
PubChem CID167361408 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032913/BDB032913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032913/BDB032913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032913/BDB032913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032913/BDB032913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032913/BDB032913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655684 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1