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BDBM655618

E3L032847
Internal ID: BDB032847
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032847/BDB032847.sdf
Basic Properties
Compound ID
E3L032847
Internal ID
BDB032847
Molecular formula
C16H16N4O6S
Molecular weight
392.393000
Exact mass
392.079055
XLogP
2.3687
TPSA
140.5300
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 2
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
ZZEXAGCOKARMFA-UHFFFAOYSA-N
SMILES
CCCNC(=O)c1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c(OC(C)=O)c1
Aliases
BDBM655618 (preferred) 2-((5-Nitrothiazol-2-yl)carbamoyl)-5-(propylcarbamoyl)phenylacetate (source_name) BDBM655618 (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:BDBM655618 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655618 Open - 10.7270/Q22N56JB
PubChem CID167361761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC(=O)c1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c(OC(C)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032847/BDB032847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032847/BDB032847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032847/BDB032847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032847/BDB032847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032847/BDB032847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655618 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1