< Back to small molecule database

BDBM655698

E3L032927
Internal ID: BDB032927
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032927/BDB032927.sdf
Basic Properties
Compound ID
E3L032927
Internal ID
BDB032927
Molecular formula
C14H12F3N3O2S
Molecular weight
343.330000
Exact mass
343.060232
XLogP
4.3125
TPSA
62.6300
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MMUPYBXITZIPKW-UHFFFAOYSA-N
SMILES
CN(C(=O)c1ccccc1CCC(F)(F)F)c1ncc(N=O)s1
Aliases
BDBM655698 (preferred) N-methyl-N-(5-nitroso-1,3-thiazol-2-yl)-2-(3,3,3-trifluoropropyl)benzamide (source_name) BDBM655698 (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:BDBM655698 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655698 Open - 10.7270/Q22N56JB
PubChem CID163778797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1ccccc1CCC(F)(F)F)c1ncc(N=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032927/BDB032927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032927/BDB032927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032927/BDB032927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032927/BDB032927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032927/BDB032927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655698 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1