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BDBM438105

E3L018631
Internal ID: BDB018631
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018631/BDB018631.sdf
Basic Properties
Compound ID
E3L018631
Internal ID
BDB018631
Molecular formula
C28H24FN7O2
Molecular weight
509.545000
Exact mass
509.197551
XLogP
3.8319
TPSA
109.6600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
JESRFWITUFYYNF-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
Aliases
BDBM438105 (preferred) 4-[[4-fluoro-3-[5-methyl-3-(6-methyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM438105 (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:BDBM438105 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM438105 Open - 10.7270/Q2TM7F43
PubChem CID140912414 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018631/BDB018631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018631/BDB018631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018631/BDB018631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018631/BDB018631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018631/BDB018631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM438105 IC50 <5 nM Very high DOI: 10.7270/Q2TM7F43 1