< Back to small molecule database

BDBM50020657

E3L044068
Internal ID: BDB044068
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044068/BDB044068.sdf
Basic Properties
Compound ID
E3L044068
Internal ID
BDB044068
Molecular formula
C23H26N4O5S
Molecular weight
470.551000
Exact mass
470.162391
XLogP
1.3908
TPSA
122.0400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
CNPCGLWVCNKFLC-HKWRFOASSA-N
SMILES
CN1CCN(CCS(=O)(=O)Nc2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
Aliases
BDBM50020657 (preferred) (2Z)-2-[[4-[2-(4-methylpiperazin-1-yl)ethylsulfonylamino]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50020657 (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:BDBM50020657 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020657 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCS(=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/BDB044068/BDB044068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044068/BDB044068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044068/BDB044068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044068/BDB044068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044068/BDB044068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020657 IC50 79 nM High DOI: 10.1021/jm5002502
PMID: 24922587 		1