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BDBM50276713

E3L050744
Internal ID: BDB050744
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050744/BDB050744.sdf
Basic Properties
Compound ID
E3L050744
Internal ID
BDB050744
Molecular formula
C27H21F2N5O2
Molecular weight
485.494000
Exact mass
485.166331
XLogP
3.6262
TPSA
93.0900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.40000000 nM
1 activity record(s) imported
InChIKey
HLUAOAJVVJSGIK-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc(F)c3F)CC2)cc1
Aliases
BDBM50276713 (preferred) 4-[4-[2,3-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]benzonitrile (source_name) BDBM50276713 (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:BDBM50276713 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50276713 Open - 10.1016/j.ejmech.2017.06.053 PMID: 28692916
PubChem CID145957654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc(F)c3F)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050744/BDB050744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050744/BDB050744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050744/BDB050744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050744/BDB050744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050744/BDB050744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50276713 IC50 5.4 nM Very high DOI: 10.1016/j.ejmech.2017.06.053
PMID: 28692916 		1