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BDBM50589159

E3L061907
Internal ID: BDB061907
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061907/BDB061907.sdf
Basic Properties
Compound ID
E3L061907
Internal ID
BDB061907
Molecular formula
C29H24FN5O5
Molecular weight
541.539000
Exact mass
541.176147
XLogP
3.5590
TPSA
129.5100
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
CMKHQKYAIADDSU-PKNBQFBNSA-N
SMILES
O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50589159 (preferred) 4-[[4-fluoro-3-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50589159 (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:BDBM50589159 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589159 Open - 10.7270/Q2WW7NNP PMID: 33129590
PubChem CID168285870 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061907/BDB061907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061907/BDB061907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061907/BDB061907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061907/BDB061907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061907/BDB061907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50589159 IC50 16 nM High DOI: 10.7270/Q2WW7NNP
PMID: 33129590 		1