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BDBM50651257

E3L065312
Internal ID: BDB065312
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065312/BDB065312.sdf
Basic Properties
Compound ID
E3L065312
Internal ID
BDB065312
Molecular formula
C27H24FN3O3
Molecular weight
457.505000
Exact mass
457.180170
XLogP
4.4211
TPSA
75.2900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 108.00000000 nM
1 activity record(s) imported
InChIKey
SEWCHFJAEPWDBM-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)C(C)N(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
Aliases
BDBM50651257 (preferred) 4-[[4-fluoro-3-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50651257 (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:BDBM50651257 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651257 Open - 10.7270/Q2445S6B PMID: 37567056
PubChem CID177371728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)C(C)N(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065312/BDB065312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065312/BDB065312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065312/BDB065312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065312/BDB065312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065312/BDB065312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50651257 IC50 108 nM Moderate DOI: 10.7270/Q2445S6B
PMID: 37567056 		1