< Back to small molecule database

BDBM655748

E3L032977
Internal ID: BDB032977
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032977/BDB032977.sdf
Basic Properties
Compound ID
E3L032977
Internal ID
BDB032977
Molecular formula
C17H22N4O4S
Molecular weight
378.454000
Exact mass
378.136176
XLogP
4.2227
TPSA
106.3900
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
26 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
LCNIGFOXBNXDMU-UHFFFAOYSA-N
SMILES
CCCCNc1cc(C)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c(OCC)c1
Aliases
BDBM655748 (preferred) 4-(butylamino)-2-ethoxy-N-(5-nitrothiazol-2-yl)benzamide (source_name) BDBM655748 (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:BDBM655748 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655748 Open - 10.7270/Q22N56JB
PubChem CID167361833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1cc(C)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c(OCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032977/BDB032977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032977/BDB032977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032977/BDB032977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032977/BDB032977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032977/BDB032977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655748 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1