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BDBM50569202

E3L060826
Internal ID: BDB060826
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060826/BDB060826.sdf
Basic Properties
Compound ID
E3L060826
Internal ID
BDB060826
Molecular formula
C35H33FN10O3S
Molecular weight
692.781000
Exact mass
692.244184
XLogP
3.4915
TPSA
159.3500
HBA / HBD
12 / 2
Rotatable bonds
7
Heavy atoms / rings
50 / 8
Activity summary
IC50 unknown 8.80000000 nM
1 activity record(s) imported
InChIKey
ZMBBXGKYRZNGTQ-UHFFFAOYSA-N
SMILES
Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3n2)cn1
Aliases
BDBM50569202 (preferred) 4-[[3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50569202 (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:BDBM50569202 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569202 Open - 10.1016/j.ejmech.2021.113357 PMID: 33740547
PubChem CID164610509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060826/BDB060826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060826/BDB060826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060826/BDB060826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060826/BDB060826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060826/BDB060826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50569202 IC50 8.8 nM Very high DOI: 10.1016/j.ejmech.2021.113357
PMID: 33740547 		1