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BDBM655611

E3L032840
Internal ID: BDB032840
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032840/BDB032840.sdf
Basic Properties
Compound ID
E3L032840
Internal ID
BDB032840
Molecular formula
C12H10N4O3S
Molecular weight
290.304000
Exact mass
290.047361
XLogP
2.1529
TPSA
100.5200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LTDZIYQSCJAFRG-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccccc1C(=O)Nc1ncc(N=O)s1
Aliases
BDBM655611 (preferred) 1-N-methyl-2-N-(5-nitroso-1,3-thiazol-2-yl)benzene-1,2-dicarboxamide (source_name) BDBM655611 (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:BDBM655611 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655611 Open - 10.7270/Q22N56JB
PubChem CID163754854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccccc1C(=O)Nc1ncc(N=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032840/BDB032840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032840/BDB032840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032840/BDB032840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032840/BDB032840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032840/BDB032840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655611 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1