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BDBM50639160

E3L064780
Internal ID: BDB064780
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064780/BDB064780.sdf
Basic Properties
Compound ID
E3L064780
Internal ID
BDB064780
Molecular formula
C40H36FN9O4
Molecular weight
725.785000
Exact mass
725.287429
XLogP
4.6362
TPSA
152.9200
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
54 / 8
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
INLBHAOCYUPABD-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCC(NC(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
Aliases
BDBM50639160 (preferred) 2-fluoro-N-[1-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperidin-4-yl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM50639160 (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:BDBM50639160 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639160 Open - 10.7270/Q2Z3248B PMID: 38477575
PubChem CID177376380 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)CC5)ccc34)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064780/BDB064780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064780/BDB064780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064780/BDB064780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064780/BDB064780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064780/BDB064780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639160 IC50 42 nM High DOI: 10.7270/Q2Z3248B
PMID: 38477575 		1