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BDBM50536937

E3L059787
Internal ID: BDB059787
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059787/BDB059787.sdf
Basic Properties
Compound ID
E3L059787
Internal ID
BDB059787
Molecular formula
C24H22FN5O2
Molecular weight
431.471000
Exact mass
431.175753
XLogP
3.5864
TPSA
83.8800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5.40000000 nM
1 activity record(s) imported
InChIKey
ONWFSNLHAZAPLW-UHFFFAOYSA-N
SMILES
CC(C)n1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
Aliases
BDBM50536937 (preferred) 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50536937 (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:BDBM50536937 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536937 Open - 10.1016/j.ejmech.2019.01.024 PMID: 30684797
PubChem CID76684090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059787/BDB059787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059787/BDB059787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059787/BDB059787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059787/BDB059787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059787/BDB059787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536937 IC50 5.4 nM Very high DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1