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BDBM655689

E3L032918
Internal ID: BDB032918
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032918/BDB032918.sdf
Basic Properties
Compound ID
E3L032918
Internal ID
BDB032918
Molecular formula
C17H18N4O6S
Molecular weight
406.420000
Exact mass
406.094705
XLogP
2.8198
TPSA
132.6900
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
TYODXFGQAMBCPF-UHFFFAOYSA-N
SMILES
CC(=O)Oc1cc(NC2CCOCC2)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1
Aliases
BDBM655689 (preferred) 2-((5-nitrothiazol-2-yl)carbamoyl)-5-((tetrahydro-2H-pyran-4-yl)amino)phenylacetate (source_name) BDBM655689 (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:BDBM655689 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655689 Open - 10.7270/Q22N56JB
PubChem CID167361448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Oc1cc(NC2CCOCC2)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032918/BDB032918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032918/BDB032918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032918/BDB032918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032918/BDB032918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032918/BDB032918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655689 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1