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BDBM214412

E3L009317
Internal ID: BDB009317
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009317/BDB009317.sdf
Basic Properties
Compound ID
E3L009317
Internal ID
BDB009317
Molecular formula
C25H27FN6O2
Molecular weight
462.529000
Exact mass
462.217952
XLogP
2.4394
TPSA
95.0800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
WXLVBIYQRRIFPL-UHFFFAOYSA-N
SMILES
Cc1cncc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4CCCC5)ccc3F)CC2)n1
Aliases
BDBM214412 (preferred) 4-[[4-fluoro-3-[4-(6-methylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214412 (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:BDBM214412 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214412 Open - 10.7270/Q2BZ64XD
PubChem CID69323557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cncc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4CCCC5)ccc3F)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009317/BDB009317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009317/BDB009317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009317/BDB009317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009317/BDB009317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009317/BDB009317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214412 Ki 1.6 nM Very high DOI: 10.7270/Q2BZ64XD 1