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BDBM50499827

E3L057958
Internal ID: BDB057958
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057958/BDB057958.sdf
Basic Properties
Compound ID
E3L057958
Internal ID
BDB057958
Molecular formula
C26H20F2N6O2
Molecular weight
486.482000
Exact mass
486.161580
XLogP
3.2923
TPSA
105.9800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 573.00000000 nM
1 activity record(s) imported
InChIKey
HYGCSJRRQMNUJR-UHFFFAOYSA-N
SMILES
N#Cc1cccnc1N1CCN(C(=O)c2cccc(C(F)(F)c3n[nH]c(=O)c4ccccc34)c2)CC1
Aliases
BDBM50499827 (preferred) 2-[4-[3-[difluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (source_name) BDBM50499827 (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:BDBM50499827 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499827 Open - 10.1016/j.bmcl.2015.10.079 PMID: 26546219
PubChem CID127037776 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccnc1N1CCN(C(=O)c2cccc(C(F)(F)c3n[nH]c(=O)c4ccccc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057958/BDB057958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057958/BDB057958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057958/BDB057958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057958/BDB057958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057958/BDB057958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499827 EC50 573 nM Moderate DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1