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BDBM50445854

E3L056513
Internal ID: BDB056513
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056513/BDB056513.sdf
Basic Properties
Compound ID
E3L056513
Internal ID
BDB056513
Molecular formula
C20H21N5O3
Molecular weight
379.420000
Exact mass
379.164440
XLogP
1.0136
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
UQJWIRBNEVYNQC-UHFFFAOYSA-N
SMILES
O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(N2CCOCC2)nc1
Aliases
BDBM50445854 (preferred) N-[[6-(Morpholin-4-yl)pyridin-3-yl]methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide (source_name) BDBM50445854 (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:BDBM50445854 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445854 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID17488605 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(N2CCOCC2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056513/BDB056513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056513/BDB056513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056513/BDB056513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056513/BDB056513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056513/BDB056513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445854 IC50 50 nM High DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1