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BDBM50639162

E3L064782
Internal ID: BDB064782
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064782/BDB064782.sdf
Basic Properties
Compound ID
E3L064782
Internal ID
BDB064782
Molecular formula
C39H34FN9O4
Molecular weight
711.758000
Exact mass
711.271779
XLogP
4.2461
TPSA
152.9200
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
53 / 8
Activity summary
IC50 unknown 92.00000000 nM
1 activity record(s) imported
InChIKey
ONYDOUQLFUMDET-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCC(NC(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C5)ccc34)n2)cn1
Aliases
BDBM50639162 (preferred) 2-fluoro-N-[1-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]pyrrolidin-3-yl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM50639162 (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:BDBM50639162 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639162 Open - 10.7270/Q2Z3248B PMID: 38477575
PubChem CID177376382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCC(NC(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C5)ccc34)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064782/BDB064782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064782/BDB064782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064782/BDB064782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064782/BDB064782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064782/BDB064782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639162 IC50 92 nM High DOI: 10.7270/Q2Z3248B
PMID: 38477575 		1