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BDBM214213

E3L009139
Internal ID: BDB009139
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009139/BDB009139.sdf
Basic Properties
Compound ID
E3L009139
Internal ID
BDB009139
Molecular formula
C28H30FN3O2
Molecular weight
459.565000
Exact mass
459.232205
XLogP
5.0370
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 943.00000000 nM
1 activity record(s) imported
InChIKey
URAHOECQXMUAGR-UHFFFAOYSA-N
SMILES
CC(Cc1n[nH]c(=O)c2c1CCCC2)c1ccc(F)c(-c2cccc(C(=O)N3CCCC3)c2)c1
Aliases
BDBM214213 (preferred) 4-[2-[4-fluoro-3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214213 (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:BDBM214213 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214213 Open - 10.7270/Q2BZ64XD
PubChem CID69045707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cc1n[nH]c(=O)c2c1CCCC2)c1ccc(F)c(-c2cccc(C(=O)N3CCCC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009139/BDB009139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009139/BDB009139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009139/BDB009139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009139/BDB009139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009139/BDB009139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214213 Ki 943 nM Moderate DOI: 10.7270/Q2BZ64XD 1