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BDBM213904

E3L008843
Internal ID: BDB008843
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008843/BDB008843.sdf
Basic Properties
Compound ID
E3L008843
Internal ID
BDB008843
Molecular formula
C26H28N4O3
Molecular weight
444.535000
Exact mass
444.216141
XLogP
3.9870
TPSA
103.9500
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
LGWAISLRCYKUEP-UHFFFAOYSA-N
SMILES
O=C(CCCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)Nc1ccccc1
Aliases
BDBM213904 (preferred) N'-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-N-phenylpentanediamide (source_name) BDBM213904 (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:BDBM213904 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213904 Open - 10.7270/Q2BZ64XD
PubChem CID59755747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008843/BDB008843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008843/BDB008843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008843/BDB008843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008843/BDB008843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008843/BDB008843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213904 Ki 3 nM Very high DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213904 Ki 3.2 nM Very high DOI: 10.7270/Q2BZ64XD 1