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2-methyl-4-nitro-N-(5-nitrothiazol-2-yl)benzamide

E3L032990
Internal ID: BDB032990
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032990/BDB032990.sdf
Basic Properties
Compound ID
E3L032990
Internal ID
BDB032990
Molecular formula
C11H8N4O5S
Molecular weight
308.275000
Exact mass
308.021540
XLogP
2.5202
TPSA
128.2700
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RKYGWRSNXAFCRE-UHFFFAOYSA-N
SMILES
Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1ncc([N+](=O)[O-])s1
Aliases
BDBM655761 (preferred) 2-methyl-4-nitro-N-(5-nitrothiazol-2-yl)benzamide (source_name) BDBM655761 (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:BDBM655761 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655761 Open - 10.7270/Q22N56JB
PubChem CID167361572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032990/BDB032990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032990/BDB032990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032990/BDB032990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032990/BDB032990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032990/BDB032990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655761 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1