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BDBM214072

E3L009001
Internal ID: BDB009001
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009001/BDB009001.sdf
Basic Properties
Compound ID
E3L009001
Internal ID
BDB009001
Molecular formula
C15H16N2O3S
Molecular weight
304.371000
Exact mass
304.088163
XLogP
2.0876
TPSA
72.0500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Ki unknown 133.00000000 nM
1 activity record(s) imported
InChIKey
UGNDSJASVGJBNN-UHFFFAOYSA-N
SMILES
COC(=O)c1csc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214072 (preferred) methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate (source_name) BDBM214072 (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:BDBM214072 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214072 Open - 10.7270/Q2BZ64XD
PubChem CID69044843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1csc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009001/BDB009001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009001/BDB009001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009001/BDB009001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009001/BDB009001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009001/BDB009001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214072 Ki 133 nM Moderate DOI: 10.7270/Q2BZ64XD 1