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BDBM50513904

E3L058618
Internal ID: BDB058618
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058618/BDB058618.sdf
Basic Properties
Compound ID
E3L058618
Internal ID
BDB058618
Molecular formula
C29H23FN4O4
Molecular weight
510.525000
Exact mass
510.170333
XLogP
2.9102
TPSA
103.4400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 0.50000000 nM
1 activity record(s) imported
InChIKey
LYGWPFCEKCAXRN-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2C(=O)N(Cc3ccccc3)C(=O)C2C1
Aliases
BDBM50513904 (preferred) 5-benzyl-2-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (source_name) BDBM50513904 (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:BDBM50513904 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513904 Open - 10.1016/j.bmc.2019.07.050 PMID: 31401008
PubChem CID76683569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2C(=O)N(Cc3ccccc3)C(=O)C2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058618/BDB058618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058618/BDB058618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058618/BDB058618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058618/BDB058618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058618/BDB058618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50513904 IC50 0.5 nM Very high DOI: 10.1016/j.bmc.2019.07.050
PMID: 31401008 		1