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BDBM655628

E3L032857
Internal ID: BDB032857
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032857/BDB032857.sdf
Basic Properties
Compound ID
E3L032857
Internal ID
BDB032857
Molecular formula
C18H20N4O6S
Molecular weight
420.447000
Exact mass
420.110355
XLogP
3.7477
TPSA
140.5300
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
QKJWVEHQRJCQSB-UHFFFAOYSA-N
SMILES
CCCC(=O)Nc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c(OC(=O)CCC)c1
Aliases
BDBM655628 (preferred) 5-Butyramido-2-((5-nitrothiazol-2-yl)carbamoyl)phenylbutyrate (source_name) BDBM655628 (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:BDBM655628 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655628 Open - 10.7270/Q22N56JB
PubChem CID167361531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)Nc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c(OC(=O)CCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032857/BDB032857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032857/BDB032857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032857/BDB032857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032857/BDB032857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032857/BDB032857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655628 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1