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BDBM27537

E3L001043
Internal ID: BDB001043
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001043/BDB001043.sdf
Basic Properties
Compound ID
E3L001043
Internal ID
BDB001043
Molecular formula
C23H26N4O4S
Molecular weight
454.552000
Exact mass
454.167476
XLogP
2.0115
TPSA
103.4400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
BGVHHYHIASFHBT-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)N1CCCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
Aliases
BDBM27537 (preferred) 4-[(3-{[4-(Ethanesulfonyl)-1,4-diazepan-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one (source_name) BDBM27537 (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:BDBM27537 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27537 Open - 10.1021/jm8001263 PMID: 18800822
PubChem CID25132260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)N1CCCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001043/BDB001043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001043/BDB001043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001043/BDB001043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001043/BDB001043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001043/BDB001043.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27537 IC50 23 nM High DOI: 10.1021/jm8001263
PMID: 18800822 		1