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BDBM209855

E3L008496
Internal ID: BDB008496
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008496/BDB008496.sdf
Basic Properties
Compound ID
E3L008496
Internal ID
BDB008496
Molecular formula
C25H19F4N5O4
Molecular weight
529.450000
Exact mass
529.137317
XLogP
3.3109
TPSA
110.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 52.00000000 nM
2 activity record(s) imported
InChIKey
HIIJWJUIQSSMSB-UHFFFAOYSA-N
SMILES
COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
Aliases
BDBM209855 (preferred) methyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (source_name) BDBM209855 (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:BDBM209855 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209855 Open - 10.7270/Q2Z60MWG; 10.7270/Q2Q24279
PubChem CID56833302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008496/BDB008496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008496/BDB008496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008496/BDB008496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008496/BDB008496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008496/BDB008496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209855 IC50 52 nM High DOI: 10.7270/Q2Z60MWG 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209855 IC50 52 nM High DOI: 10.7270/Q2Q24279 1