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BDBM213976

E3L008914
Internal ID: BDB008914
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008914/BDB008914.sdf
Basic Properties
Compound ID
E3L008914
Internal ID
BDB008914
Molecular formula
C22H30N4O
Molecular weight
366.509000
Exact mass
366.241962
XLogP
2.3770
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 673.00000000 nM
1 activity record(s) imported
InChIKey
DCEPEXFNMGCCHE-UHFFFAOYSA-N
SMILES
CN1CCCN(Cc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1
Aliases
BDBM213976 (preferred) 4-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213976 (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:BDBM213976 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213976 Open - 10.7270/Q2BZ64XD
PubChem CID69042172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCN(Cc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008914/BDB008914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008914/BDB008914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008914/BDB008914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008914/BDB008914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008914/BDB008914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213976 Ki 673 nM Moderate DOI: 10.7270/Q2BZ64XD 1