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BDBM50589152

E3L061900
Internal ID: BDB061900
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061900/BDB061900.sdf
Basic Properties
Compound ID
E3L061900
Internal ID
BDB061900
Molecular formula
C23H24FN3O3
Molecular weight
409.461000
Exact mass
409.180170
XLogP
3.9264
TPSA
95.0800
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
DEPHVBQJDPPGQN-SDNWHVSQSA-N
SMILES
O=C(/C=C/c1ccc(CCCCCCc2n[nH]c(=O)c3cc(F)ccc23)cc1)NO
Aliases
BDBM50589152 (preferred) (E)-3-[4-[6-(6-fluoro-4-oxo-3H-phthalazin-1-yl)hexyl]phenyl]-N-hydroxyprop-2-enamide (source_name) BDBM50589152 (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:BDBM50589152 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589152 Open - 10.7270/Q2WW7NNP PMID: 33129590
PubChem CID168272751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccc(CCCCCCc2n[nH]c(=O)c3cc(F)ccc23)cc1)NO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061900/BDB061900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061900/BDB061900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061900/BDB061900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061900/BDB061900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061900/BDB061900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50589152 IC50 7 nM Very high DOI: 10.7270/Q2WW7NNP
PMID: 33129590 		1