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BDBM50639164

E3L064784
Internal ID: BDB064784
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064784/BDB064784.sdf
Basic Properties
Compound ID
E3L064784
Internal ID
BDB064784
Molecular formula
C40H36FN9O4
Molecular weight
725.785000
Exact mass
725.287429
XLogP
4.5883
TPSA
144.1300
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
54 / 8
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
RKOUKZKFCAOXCG-UHFFFAOYSA-N
SMILES
CC1CN(c2ccc3c(OCCn4nc(-c5cnn(C)c5)ccc4=O)ccnc3c2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50639164 (preferred) 4-[[4-fluoro-3-[2-methyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50639164 (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:BDBM50639164 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639164 Open - 10.7270/Q2Z3248B PMID: 38477575
PubChem CID177376383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(c2ccc3c(OCCn4nc(-c5cnn(C)c5)ccc4=O)ccnc3c2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064784/BDB064784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064784/BDB064784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064784/BDB064784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064784/BDB064784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064784/BDB064784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639164 IC50 1.1 nM Very high DOI: 10.7270/Q2Z3248B
PMID: 38477575 		1