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BDBM50639169

E3L064789
Internal ID: BDB064789
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064789/BDB064789.sdf
Basic Properties
Compound ID
E3L064789
Internal ID
BDB064789
Molecular formula
C42H33F4N7O4
Molecular weight
775.763000
Exact mass
775.253015
XLogP
6.4851
TPSA
126.3100
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
57 / 8
Activity summary
IC50 unknown 7.30000000 nM
1 activity record(s) imported
InChIKey
NODSDFXLBFVPOD-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5ccc(C(F)(F)F)cc5)ccc4=O)ccnc3c2)CC1
Aliases
BDBM50639169 (preferred) 4-[[4-fluoro-3-[4-[4-[2-[6-oxo-3-[4-(trifluoromethyl)phenyl]pyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50639169 (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:BDBM50639169 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639169 Open - 10.7270/Q2Z3248B PMID: 38477575
PubChem CID177376385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5ccc(C(F)(F)F)cc5)ccc4=O)ccnc3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064789/BDB064789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064789/BDB064789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064789/BDB064789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064789/BDB064789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064789/BDB064789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639169 IC50 7.3 nM Very high DOI: 10.7270/Q2Z3248B
PMID: 38477575 		1