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BDBM72623

E3L003438
Internal ID: BDB003438
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003438/BDB003438.sdf
Basic Properties
Compound ID
E3L003438
Internal ID
BDB003438
Molecular formula
C11H14N4O4
Molecular weight
266.257000
Exact mass
266.101505
XLogP
-0.7015
TPSA
99.1200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KCQMWMWEALWVLJ-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2c(ncn2CCCC(=O)O)n(C)c1=O
Aliases
BDBM72623 (preferred) 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-butyric acid (source_name) BDBM72623 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM72623 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72623 Open - 10.7270/Q2R78M1S
PubChem CID104071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(ncn2CCCC(=O)O)n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003438/BDB003438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003438/BDB003438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003438/BDB003438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003438/BDB003438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003438/BDB003438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72623 IC50 >100000 nM Low DOI: 10.7270/Q2R78M1S 1