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BDBM50445835

E3L056494
Internal ID: BDB056494
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056494/BDB056494.sdf
Basic Properties
Compound ID
E3L056494
Internal ID
BDB056494
Molecular formula
C21H22N4O5S
Molecular weight
442.497000
Exact mass
442.131091
XLogP
0.8029
TPSA
121.4600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
XGBVCCBASMYSQP-UHFFFAOYSA-N
SMILES
O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1
Aliases
BDBM50445835 (preferred) N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (source_name) BDBM50445835 (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:BDBM50445835 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445835 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID16357171 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(S(=O)(=O)N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056494/BDB056494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056494/BDB056494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056494/BDB056494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056494/BDB056494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056494/BDB056494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445835 IC50 600 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1