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BDBM655685

E3L032914
Internal ID: BDB032914
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032914/BDB032914.sdf
Basic Properties
Compound ID
E3L032914
Internal ID
BDB032914
Molecular formula
C11H6F3N3O2S
Molecular weight
301.249000
Exact mass
301.013282
XLogP
3.8121
TPSA
71.4200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
YWPSZKWGSMRSOG-UHFFFAOYSA-N
SMILES
O=Nc1cnc(NC(=O)c2ccccc2C(F)(F)F)s1
Aliases
BDBM655685 (preferred) N-(5-nitroso-1,3-thiazol-2-yl)-2-(trifluoromethyl)benzamide (source_name) BDBM655685 (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:BDBM655685 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655685 Open - 10.7270/Q22N56JB
PubChem CID167361436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Nc1cnc(NC(=O)c2ccccc2C(F)(F)F)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032914/BDB032914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032914/BDB032914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032914/BDB032914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032914/BDB032914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032914/BDB032914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655685 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1