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BDBM438087

E3L018616
Internal ID: BDB018616
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018616/BDB018616.sdf
Basic Properties
Compound ID
E3L018616
Internal ID
BDB018616
Molecular formula
C21H18FN7O2S
Molecular weight
451.487000
Exact mass
451.122672
XLogP
2.4318
TPSA
109.6600
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
RLJDGEOWPWBXED-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(Cc3ccc(=O)[nH]n3)ccc2F)Cc2nnc(-c3nccs3)n21
Aliases
BDBM438087 (preferred) 3-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-1H-pyridazin-6-one (source_name) BDBM438087 (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:BDBM438087 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM438087 Open - 10.7270/Q2TM7F43
PubChem CID140912430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)c2cc(Cc3ccc(=O)[nH]n3)ccc2F)Cc2nnc(-c3nccs3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018616/BDB018616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018616/BDB018616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018616/BDB018616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018616/BDB018616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018616/BDB018616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM438087 IC50 <100 nM High DOI: 10.7270/Q2TM7F43 1