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BDBM214234

E3L009159
Internal ID: BDB009159
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009159/BDB009159.sdf
Basic Properties
Compound ID
E3L009159
Internal ID
BDB009159
Molecular formula
C27H32FN3O3S
Molecular weight
497.636000
Exact mass
497.214841
XLogP
4.4600
TPSA
91.9200
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 1440.00000000 nM
1 activity record(s) imported
InChIKey
JZLCDLDSJZPBAS-UHFFFAOYSA-N
SMILES
CCc1c(CNS(C)(=O)=O)cccc1C1=CC(=C(C)Cc2n[nH]c(=O)c3c2CCCC3)CC=C1F
Aliases
BDBM214234 (preferred) BDBM214234 (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:BDBM214234 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214234 Open - 10.7270/Q2BZ64XD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(CNS(C)(=O)=O)cccc1C1=CC(=C(C)Cc2n[nH]c(=O)c3c2CCCC3)CC=C1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009159/BDB009159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009159/BDB009159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009159/BDB009159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009159/BDB009159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009159/BDB009159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214234 Ki 1440 nM Low DOI: 10.7270/Q2BZ64XD 1