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BDBM655623

E3L032852
Internal ID: BDB032852
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032852/BDB032852.sdf
Basic Properties
Compound ID
E3L032852
Internal ID
BDB032852
Molecular formula
C16H18N4O5S
Molecular weight
378.410000
Exact mass
378.099791
XLogP
3.4409
TPSA
123.4600
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
DXFJQWBYMFEYBU-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(OC(C)=O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1
Aliases
BDBM655623 (preferred) 4-(Butylamino)-2-((5-nitrothiazol-2-yl)carbamoyl)phenylacetate (source_name) BDBM655623 (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:BDBM655623 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655623 Open - 10.7270/Q22N56JB
PubChem CID167361706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ccc(OC(C)=O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032852/BDB032852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032852/BDB032852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032852/BDB032852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032852/BDB032852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032852/BDB032852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655623 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1