< Back to small molecule database

BDBM655776

E3L033005
Internal ID: BDB033005
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB033005/BDB033005.sdf
Basic Properties
Compound ID
E3L033005
Internal ID
BDB033005
Molecular formula
C22H30N6O8S
Molecular weight
538.583000
Exact mass
538.184583
XLogP
1.3087
TPSA
197.0400
HBA / HBD
11 / 4
Rotatable bonds
16
Heavy atoms / rings
37 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
VFYCUCSXZWIJQO-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc(C(=O)NCCOCCOCCOCCN)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1
Aliases
BDBM655776 (preferred) 2-acetamido-N4-(2-(2-(2-(2-aminoethoxy)ethoxy) ethoxy)ethyl)-N1-(4-methyl-5-nitrothiazol-2-yl)terephthalamide (source_name) BDBM655776 (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:BDBM655776 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655776 Open - 10.7270/Q22N56JB
PubChem CID167361446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(C(=O)NCCOCCOCCOCCN)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033005/BDB033005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033005/BDB033005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033005/BDB033005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033005/BDB033005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033005/BDB033005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655776 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1