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BDBM50592661

E3L062012
Internal ID: BDB062012
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062012/BDB062012.sdf
Basic Properties
Compound ID
E3L062012
Internal ID
BDB062012
Molecular formula
C31H27FN2O5
Molecular weight
526.564000
Exact mass
526.190400
XLogP
4.9642
TPSA
98.3500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
WZWPXFAWWMKVDE-TWDLTGNASA-N
SMILES
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
Aliases
BDBM50592661 (preferred) [(8aR)-8a-methyl-3-methylidene-2-oxo-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-5-yl]methyl 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoate (source_name) BDBM50592661 (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:BDBM50592661 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592661 Open - 10.7270/Q2FJ2MSP PMID: 35785724
PubChem CID168280436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062012/BDB062012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062012/BDB062012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062012/BDB062012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062012/BDB062012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062012/BDB062012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592661 IC50 2600 nM Low DOI: 10.7270/Q2FJ2MSP
PMID: 35785724 		1