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BDBM213911

E3L008850
Internal ID: BDB008850
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008850/BDB008850.sdf
Basic Properties
Compound ID
E3L008850
Internal ID
BDB008850
Molecular formula
C24H25FN6O2
Molecular weight
448.502000
Exact mass
448.202302
XLogP
2.1310
TPSA
95.0800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 0.70000000 nM
2 activity record(s) imported
InChIKey
KIUHBHFVVQQALF-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ncccn2)CC1
Aliases
BDBM213911 (preferred) 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213911 (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:BDBM213911 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213911 Open - 10.7270/Q2BZ64XD
PubChem CID25002232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ncccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008850/BDB008850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008850/BDB008850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008850/BDB008850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008850/BDB008850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008850/BDB008850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213911 Ki 0.7 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records