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BDBM60996

E3L003222
Internal ID: BDB003222
Activity data available Local docking-ready structure
Dock with P29372
Structure
/e3_file/ligand_db/generated/BDB003222/BDB003222.sdf
Basic Properties
Compound ID
E3L003222
Internal ID
BDB003222
Molecular formula
C22H6O9
Molecular weight
414.281000
Exact mass
414.001182
XLogP
2.3495
TPSA
167.7800
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
VWTPGUPXPKYBNL-UHFFFAOYSA-N
SMILES
[O]C(=O)C1=[C]C(=C(c2ccc([O])c(C([O])=O)c2)c2ccc([O])c(C([O])=O)c2)[C]=[C]C1=O
Aliases
BDBM60996 (preferred) BDBM60996 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29372 MPG;AAG;ANPG;MID1
DNA-3-methyladenine glycosylase		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM60996 medium
; target=DNA-3-methyladenine glycosylase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM60996 Open - 10.1016/j.bmc.2014.12.067 PMID: 25650313
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [O]C(=O)C1=[C]C(=C(c2ccc([O])c(C([O])=O)c2)c2ccc([O])c(C([O])=O)c2)[C]=[C]C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003222/BDB003222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003222/BDB003222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003222/BDB003222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003222/BDB003222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003222/BDB003222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA-3-methyladenine glycosylase
P29372
E3 ligase component 		BindingDB:BDBM60996 IC50 200 nM Moderate DOI: 10.1016/j.bmc.2014.12.067
PMID: 25650313 		1