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2,5-dimethyl-N-(5-nitrothiazol-2-yl)benzamide

E3L032991
Internal ID: BDB032991
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032991/BDB032991.sdf
Basic Properties
Compound ID
E3L032991
Internal ID
BDB032991
Molecular formula
C12H11N3O3S
Molecular weight
277.305000
Exact mass
277.052112
XLogP
2.9204
TPSA
85.1300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
FRHGYOHWRQTPJW-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1
Aliases
BDBM655762 (preferred) 2,5-dimethyl-N-(5-nitrothiazol-2-yl)benzamide (source_name) BDBM655762 (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:BDBM655762 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655762 Open - 10.7270/Q22N56JB
PubChem CID167361463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032991/BDB032991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032991/BDB032991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032991/BDB032991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032991/BDB032991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032991/BDB032991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655762 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1