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BDBM27541

E3L001047
Internal ID: BDB001047
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001047/BDB001047.sdf
Basic Properties
Compound ID
E3L001047
Internal ID
BDB001047
Molecular formula
C25H25FN4O3
Molecular weight
448.498000
Exact mass
448.191069
XLogP
2.7375
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
HMBFKXWVDIGBEJ-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)C2CC2)CC1
Aliases
BDBM27541 (preferred) 4-({3-[(4-Cyclopropanecarbonyl-1,4-diazepan-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one (source_name) BDBM27541 (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:BDBM27541 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27541 Open - 10.1021/jm8001263 PMID: 18800822
PubChem CID25132611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)C2CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001047/BDB001047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001047/BDB001047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001047/BDB001047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001047/BDB001047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001047/BDB001047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27541 IC50 12 nM High DOI: 10.1021/jm8001263
PMID: 18800822 		1