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BDBM27549

E3L001055
Internal ID: BDB001055
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001055/BDB001055.sdf
Basic Properties
Compound ID
E3L001055
Internal ID
BDB001055
Molecular formula
C22H23FN4O4S
Molecular weight
458.515000
Exact mass
458.142404
XLogP
1.7605
TPSA
103.4400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
MMEQSIXVTSGDJP-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM27549 (preferred) 4-[(3-{[4-(Ethanesulfonyl)piperazin-1-yl]carbonyl}-4-fluorophenyl)methyl]-1,2-dihydrophthalazin-1-one (source_name) BDBM27549 (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:BDBM27549 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27549 Open - 10.1021/jm8001263 PMID: 18800822
PubChem CID25132956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001055/BDB001055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001055/BDB001055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001055/BDB001055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001055/BDB001055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001055/BDB001055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27549 IC50 8 nM Very high DOI: 10.1021/jm8001263
PMID: 18800822 		1