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BDBM655672

E3L032901
Internal ID: BDB032901
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032901/BDB032901.sdf
Basic Properties
Compound ID
E3L032901
Internal ID
BDB032901
Molecular formula
C13H13N3O3S
Molecular weight
291.332000
Exact mass
291.067762
XLogP
3.5805
TPSA
80.6500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
GMEORZLHAAXQRV-UHFFFAOYSA-N
SMILES
CC(C)Oc1ccccc1C(=O)Nc1ncc(N=O)s1
Aliases
BDBM655672 (preferred) N-(5-nitroso-1,3-thiazol-2-yl)-2-propan-2-yloxybenzamide (source_name) BDBM655672 (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:BDBM655672 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655672 Open - 10.7270/Q22N56JB
PubChem CID166872817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccccc1C(=O)Nc1ncc(N=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032901/BDB032901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032901/BDB032901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032901/BDB032901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032901/BDB032901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032901/BDB032901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655672 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1