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BDBM50520027

E3L058962
Internal ID: BDB058962
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058962/BDB058962.sdf
Basic Properties
Compound ID
E3L058962
Internal ID
BDB058962
Molecular formula
C33H32FN9O3
Molecular weight
621.677000
Exact mass
621.261214
XLogP
2.8862
TPSA
146.4600
HBA / HBD
10 / 2
Rotatable bonds
6
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
OPKNMHGENLTFEX-UHFFFAOYSA-N
SMILES
Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cc1
Aliases
BDBM50520027 (preferred) 4-[[3-[4-[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50520027 (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:BDBM50520027 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520027 Open - 10.1021/acs.jmedchem.9b00622 PMID: 31846325
PubChem CID155513562 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058962/BDB058962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058962/BDB058962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058962/BDB058962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058962/BDB058962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058962/BDB058962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50520027 IC50 1.2 nM Very high DOI: 10.1021/acs.jmedchem.9b00622
PMID: 31846325 		1