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BDBM50020658

E3L044069
Internal ID: BDB044069
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044069/BDB044069.sdf
Basic Properties
Compound ID
E3L044069
Internal ID
BDB044069
Molecular formula
C24H28N4O5S
Molecular weight
484.578000
Exact mass
484.178041
XLogP
1.7809
TPSA
122.0400
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 113.00000000 nM
1 activity record(s) imported
InChIKey
HZIREOKHAYTQSX-PGMHBOJBSA-N
SMILES
CN1CCN(CCCS(=O)(=O)Nc2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
Aliases
BDBM50020658 (preferred) (2Z)-2-[[4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50020658 (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:BDBM50020658 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020658 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCCS(=O)(=O)Nc2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044069/BDB044069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044069/BDB044069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044069/BDB044069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044069/BDB044069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044069/BDB044069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020658 IC50 113 nM Moderate DOI: 10.1021/jm5002502
PMID: 24922587 		1