< Back to small molecule database

BDBM655782

E3L033011
Internal ID: BDB033011
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB033011/BDB033011.sdf
Basic Properties
Compound ID
E3L033011
Internal ID
BDB033011
Molecular formula
C17H21N5O4S
Molecular weight
391.453000
Exact mass
391.131425
XLogP
3.0178
TPSA
139.3900
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
27 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
JXQIDPFMQTYNCI-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc(NCCCCN)ccc1C(=O)Nc1ccc([N+](=O)[O-])s1
Aliases
BDBM655782 (preferred) 2-acetamido-4-((4-aminobutyl)amino)-N-(5-nitrothiophen-2-yl)benzamide (source_name) BDBM655782 (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:BDBM655782 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655782 Open - 10.7270/Q22N56JB
PubChem CID167361883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(NCCCCN)ccc1C(=O)Nc1ccc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033011/BDB033011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033011/BDB033011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033011/BDB033011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033011/BDB033011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033011/BDB033011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655782 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1