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BDBM214206

E3L009132
Internal ID: BDB009132
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009132/BDB009132.sdf
Basic Properties
Compound ID
E3L009132
Internal ID
BDB009132
Molecular formula
C27H28FN3O2
Molecular weight
445.538000
Exact mass
445.216555
XLogP
4.4760
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 1050.00000000 nM
1 activity record(s) imported
InChIKey
HMTHNCQCUAXPCK-UHFFFAOYSA-N
SMILES
O=C(c1cccc(-c2cc(CCc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1)N1CCCC1
Aliases
BDBM214206 (preferred) 4-[2-[4-fluoro-3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214206 (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:BDBM214206 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214206 Open - 10.7270/Q2BZ64XD
PubChem CID69046765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(-c2cc(CCc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009132/BDB009132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009132/BDB009132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009132/BDB009132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009132/BDB009132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009132/BDB009132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214206 Ki 1050 nM Low DOI: 10.7270/Q2BZ64XD 1