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BDBM214210

E3L009136
Internal ID: BDB009136
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009136/BDB009136.sdf
Basic Properties
Compound ID
E3L009136
Internal ID
BDB009136
Molecular formula
C23H24FN3O3S
Molecular weight
441.528000
Exact mass
441.152241
XLogP
3.6115
TPSA
91.9200
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 257.00000000 nM
1 activity record(s) imported
InChIKey
MQTUWFTWGNFWEU-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1cccc(-c2cc(CCc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1
Aliases
BDBM214210 (preferred) N-[3-[2-fluoro-5-[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]phenyl]phenyl]methanesulfonamide (source_name) BDBM214210 (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:BDBM214210 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214210 Open - 10.7270/Q2BZ64XD
PubChem CID69090494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1cccc(-c2cc(CCc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009136/BDB009136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009136/BDB009136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009136/BDB009136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009136/BDB009136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009136/BDB009136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214210 Ki 257 nM Moderate DOI: 10.7270/Q2BZ64XD 1