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N-(5-nitroso-1,3-thiazol-2-yl)-2-propan-2-ylbenzamide

E3L032910
Internal ID: BDB032910
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032910/BDB032910.sdf
Basic Properties
Compound ID
E3L032910
Internal ID
BDB032910
Molecular formula
C13H13N3O2S
Molecular weight
275.333000
Exact mass
275.072848
XLogP
3.9167
TPSA
71.4200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
NMSPNYZSMZPZJF-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1C(=O)Nc1ncc(N=O)s1
Aliases
BDBM655681 (preferred) N-(5-nitroso-1,3-thiazol-2-yl)-2-propan-2-ylbenzamide (source_name) BDBM655681 (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:BDBM655681 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655681 Open - 10.7270/Q22N56JB
PubChem CID166871771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1C(=O)Nc1ncc(N=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032910/BDB032910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032910/BDB032910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032910/BDB032910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032910/BDB032910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032910/BDB032910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655681 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1