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BDBM214448

E3L009342
Internal ID: BDB009342
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009342/BDB009342.sdf
Basic Properties
Compound ID
E3L009342
Internal ID
BDB009342
Molecular formula
C28H29FN4O4
Molecular weight
504.562000
Exact mass
504.217284
XLogP
3.4732
TPSA
95.6000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
JTDSSCPZQIXNQW-UHFFFAOYSA-N
SMILES
O=C(OCc1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
Aliases
BDBM214448 (preferred) benzyl 4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate (source_name) BDBM214448 (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:BDBM214448 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214448 Open - 10.7270/Q2BZ64XD
PubChem CID69323499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCc1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009342/BDB009342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009342/BDB009342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009342/BDB009342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009342/BDB009342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009342/BDB009342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214448 Ki 5 nM Very high DOI: 10.7270/Q2BZ64XD 1