< Back to small molecule database

BDBM655640

E3L032869
Internal ID: BDB032869
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032869/BDB032869.sdf
Basic Properties
Compound ID
E3L032869
Internal ID
BDB032869
Molecular formula
C13H10F3N3O2S
Molecular weight
329.303000
Exact mass
329.044582
XLogP
3.3726
TPSA
71.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
NHJOMHRNFRMWBP-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccccc1C(=O)Nc1ncc(C(F)(F)F)s1
Aliases
BDBM655640 (preferred) 2-acetamido-N-(5-(trifluoromethyl)thiazol-2-yl)benzamide (source_name) BDBM655640 (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:BDBM655640 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655640 Open - 10.7270/Q22N56JB
PubChem CID166872983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccccc1C(=O)Nc1ncc(C(F)(F)F)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032869/BDB032869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032869/BDB032869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032869/BDB032869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032869/BDB032869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032869/BDB032869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655640 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1