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BDBM27540

E3L001046
Internal ID: BDB001046
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001046/BDB001046.sdf
Basic Properties
Compound ID
E3L001046
Internal ID
BDB001046
Molecular formula
C23H23FN4O3
Molecular weight
422.460000
Exact mass
422.175419
XLogP
2.3474
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
KIUVKKUPUFKEGB-UHFFFAOYSA-N
SMILES
CC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM27540 (preferred) 4-({3-[(4-Acetyl-1,4-diazepan-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one (source_name) BDBM27540 (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:BDBM27540 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27540 Open - 10.1021/jm8001263 PMID: 18800822
PubChem CID25132610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCCN(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/BDB001046/BDB001046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001046/BDB001046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001046/BDB001046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001046/BDB001046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001046/BDB001046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27540 IC50 12 nM High DOI: 10.1021/jm8001263
PMID: 18800822 		1