< Back to small molecule database

BDBM214073

E3L009002
Internal ID: BDB009002
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009002/BDB009002.sdf
Basic Properties
Compound ID
E3L009002
Internal ID
BDB009002
Molecular formula
C27H34FN5O4
Molecular weight
511.598000
Exact mass
511.259483
XLogP
1.7928
TPSA
113.7800
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
HCVSUJCWXQEKFH-UHFFFAOYSA-N
SMILES
NCCOCCOCCN1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM214073 (preferred) 4-[[3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1,4-diazepane-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM214073 (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:BDBM214073 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214073 Open - 10.7270/Q2BZ64XD
PubChem CID69089696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCOCCOCCN1CCCN(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/BDB009002/BDB009002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009002/BDB009002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009002/BDB009002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009002/BDB009002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009002/BDB009002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214073 Ki 16 nM High DOI: 10.7270/Q2BZ64XD 1