< Back to small molecule database

BDBM50639165

E3L064785
Internal ID: BDB064785
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064785/BDB064785.sdf
Basic Properties
Compound ID
E3L064785
Internal ID
BDB064785
Molecular formula
C41H38FN9O4
Molecular weight
739.812000
Exact mass
739.303079
XLogP
4.9784
TPSA
144.1300
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
55 / 8
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
YOQYMHLAOMANPZ-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C(C)(C)C5)ccc34)n2)cn1
Aliases
BDBM50639165 (preferred) 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50639165 (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:BDBM50639165 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639165 Open - 10.7270/Q2Z3248B PMID: 38477575
PubChem CID175559659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C(C)(C)C5)ccc34)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064785/BDB064785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064785/BDB064785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064785/BDB064785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064785/BDB064785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064785/BDB064785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639165 IC50 >1000 nM Moderate DOI: 10.7270/Q2Z3248B
PMID: 38477575 		1