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BDBM214597

E3L009489
Internal ID: BDB009489
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009489/BDB009489.sdf
Basic Properties
Compound ID
E3L009489
Internal ID
BDB009489
Molecular formula
C26H26FN5O3
Molecular weight
475.524000
Exact mass
475.201968
XLogP
2.3718
TPSA
99.2600
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
ZFOFDDMXZUPHEI-UHFFFAOYSA-N
SMILES
O=C(c1cccnc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
Aliases
BDBM214597 (preferred) 4-[[4-fluoro-3-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214597 (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:BDBM214597 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214597 Open - 10.7270/Q2BZ64XD
PubChem CID69323844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccnc1)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/BDB009489/BDB009489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009489/BDB009489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009489/BDB009489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009489/BDB009489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009489/BDB009489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214597 Ki 1.2 nM Very high DOI: 10.7270/Q2BZ64XD 1