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BDBM50288522

E3L051092
Internal ID: BDB051092
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051092/BDB051092.sdf
Basic Properties
Compound ID
E3L051092
Internal ID
BDB051092
Molecular formula
C27H29FN4O4
Molecular weight
492.551000
Exact mass
492.217284
XLogP
3.7360
TPSA
95.6000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1193.00000000 nM
1 activity record(s) imported
InChIKey
LMNMXSZEVASZMR-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CC2(CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)C2)C1
Aliases
BDBM50288522 (preferred) tert-butyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (source_name) BDBM50288522 (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:BDBM50288522 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50288522 Open - 10.1021/acs.jmedchem.8b00576 PMID: 29856625
PubChem CID145952206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CC2(CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051092/BDB051092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051092/BDB051092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051092/BDB051092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051092/BDB051092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051092/BDB051092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50288522 IC50 1193 nM Low DOI: 10.1021/acs.jmedchem.8b00576
PMID: 29856625 		1