< Back to small molecule database

BDBM655756

E3L032985
Internal ID: BDB032985
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032985/BDB032985.sdf
Basic Properties
Compound ID
E3L032985
Internal ID
BDB032985
Molecular formula
C14H16N4O4S
Molecular weight
336.373000
Exact mass
336.089226
XLogP
3.1341
TPSA
106.3900
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RAFLASLEWMJFTR-UHFFFAOYSA-N
SMILES
CCNc1cccc(OCC)c1C(=O)Nc1ncc([N+](=O)[O-])s1
Aliases
BDBM655756 (preferred) 2-ethoxy-6-(ethylamino)-N-(5-nitrothiazol-2-yl)benzamide (source_name) BDBM655756 (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:BDBM655756 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655756 Open - 10.7270/Q22N56JB
PubChem CID167361653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cccc(OCC)c1C(=O)Nc1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032985/BDB032985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032985/BDB032985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032985/BDB032985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032985/BDB032985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032985/BDB032985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655756 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1