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BDBM214480

E3L009372
Internal ID: BDB009372
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009372/BDB009372.sdf
Basic Properties
Compound ID
E3L009372
Internal ID
BDB009372
Molecular formula
C21H26FN5O2
Molecular weight
399.470000
Exact mass
399.207053
XLogP
2.1579
TPSA
81.3300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
IOAOTEQZCNPRHH-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)Nc2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
Aliases
BDBM214480 (preferred) N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-methylpiperazine-1-carboxamide (source_name) BDBM214480 (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:BDBM214480 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214480 Open - 10.7270/Q2BZ64XD
PubChem CID69323722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)Nc2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009372/BDB009372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009372/BDB009372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009372/BDB009372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009372/BDB009372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009372/BDB009372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214480 Ki 68 nM High DOI: 10.7270/Q2BZ64XD 1