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BDBM50651258

E3L065313
Internal ID: BDB065313
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065313/BDB065313.sdf
Basic Properties
Compound ID
E3L065313
Internal ID
BDB065313
Molecular formula
C26H21F2N3O2
Molecular weight
445.469000
Exact mass
445.160183
XLogP
4.5516
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
NIPNRPLZBXDCFV-UHFFFAOYSA-N
SMILES
CC1c2cc(F)ccc2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50651258 (preferred) 4-[[4-fluoro-3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50651258 (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:BDBM50651258 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651258 Open - 10.7270/Q2445S6B PMID: 37567056
PubChem CID177371729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1c2cc(F)ccc2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065313/BDB065313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065313/BDB065313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065313/BDB065313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065313/BDB065313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065313/BDB065313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50651258 IC50 71 nM High DOI: 10.7270/Q2445S6B
PMID: 37567056 		1