< Back to small molecule database

BDBM655675

E3L032904
Internal ID: BDB032904
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032904/BDB032904.sdf
Basic Properties
Compound ID
E3L032904
Internal ID
BDB032904
Molecular formula
C11H6F3N3O3S
Molecular weight
317.248000
Exact mass
317.008197
XLogP
3.6919
TPSA
80.6500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZGQNYTQXXIWGFE-UHFFFAOYSA-N
SMILES
O=Nc1cnc(NC(=O)c2ccccc2OC(F)(F)F)s1
Aliases
BDBM655675 (preferred) N-(5-nitroso-1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide (source_name) BDBM655675 (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:BDBM655675 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655675 Open - 10.7270/Q22N56JB
PubChem CID167361595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Nc1cnc(NC(=O)c2ccccc2OC(F)(F)F)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032904/BDB032904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032904/BDB032904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032904/BDB032904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032904/BDB032904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032904/BDB032904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655675 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1