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BDBM27535

E3L001041
Internal ID: BDB001041
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001041/BDB001041.sdf
Basic Properties
Compound ID
E3L001041
Internal ID
BDB001041
Molecular formula
C23H25FN4O3
Molecular weight
424.476000
Exact mass
424.191069
XLogP
1.7932
TPSA
89.5300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
DRIHFTMAXLFLFW-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1
Aliases
BDBM27535 (preferred) 4-[(4-Fluoro-3-{[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one (source_name) BDBM27535 (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:BDBM27535 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27535 Open - 10.1021/jm8001263 PMID: 18800822
PubChem CID25132258 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(CCO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001041/BDB001041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001041/BDB001041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001041/BDB001041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001041/BDB001041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001041/BDB001041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27535 IC50 7 nM Very high DOI: 10.1021/jm8001263
PMID: 18800822 		1