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BDBM655636

E3L032865
Internal ID: BDB032865
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032865/BDB032865.sdf
Basic Properties
Compound ID
E3L032865
Internal ID
BDB032865
Molecular formula
C18H14N4O3S
Molecular weight
366.402000
Exact mass
366.078661
XLogP
4.4187
TPSA
100.5200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
QPRMCOUIFVWOQS-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccccc1C(=O)Nc1nc(-c2ccccc2)c(N=O)s1
Aliases
BDBM655636 (preferred) 2-acetamido-N-(5-nitroso-4-phenyl-1,3-thiazol-2-yl)benzamide (source_name) BDBM655636 (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:BDBM655636 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655636 Open - 10.7270/Q22N56JB
PubChem CID166871772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccccc1C(=O)Nc1nc(-c2ccccc2)c(N=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032865/BDB032865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032865/BDB032865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032865/BDB032865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032865/BDB032865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032865/BDB032865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655636 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1