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BDBM50268134

E3L050452
Internal ID: BDB050452
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050452/BDB050452.sdf
Basic Properties
Compound ID
E3L050452
Internal ID
BDB050452
Molecular formula
C28H26FN5O4
Molecular weight
515.545000
Exact mass
515.196883
XLogP
2.7300
TPSA
118.6300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 6.20000000 nM
2 activity record(s) imported
InChIKey
UYHSCMQSBJXZGX-UHFFFAOYSA-N
SMILES
O=C(NO)c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
Aliases
BDBM50268134 (preferred) 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-hydroxybenzamide (source_name) BDBM50268134 (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:BDBM50268134 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268134 Open - 10.1016/j.bmc.2017.05.058; 10.1016/j.bmc.2019.07.050 PMID: 28601509; 31401008
PubChem CID132576509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NO)c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050452/BDB050452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050452/BDB050452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050452/BDB050452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050452/BDB050452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050452/BDB050452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50268134 IC50 6.2 nM Very high DOI: 10.1016/j.bmc.2017.05.058
PMID: 28601509 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50268134 IC50 6.2 nM Very high DOI: 10.1016/j.bmc.2019.07.050
PMID: 31401008 		1