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BDBM50445833

E3L056492
Internal ID: BDB056492
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056492/BDB056492.sdf
Basic Properties
Compound ID
E3L056492
Internal ID
BDB056492
Molecular formula
C21H19F2N3O3
Molecular weight
399.397000
Exact mass
399.139448
XLogP
2.4041
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
IAPLZDKTJOTMQN-UHFFFAOYSA-N
SMILES
CCN(CC(=O)Cc1c(F)cccc1F)C(=O)Cc1n[nH]c(=O)c2ccccc12
Aliases
BDBM50445833 (preferred) N-[3-(2,6-difluorophenyl)-2-oxopropyl]-N-ethyl-2-(4-oxo-3H-phthalazin-1-yl)acetamide (source_name) BDBM50445833 (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:BDBM50445833 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445833 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID76328339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC(=O)Cc1c(F)cccc1F)C(=O)Cc1n[nH]c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056492/BDB056492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056492/BDB056492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056492/BDB056492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056492/BDB056492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056492/BDB056492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445833 IC50 600 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1