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BDBM50626786

E3L063785
Internal ID: BDB063785
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063785/BDB063785.sdf
Basic Properties
Compound ID
E3L063785
Internal ID
BDB063785
Molecular formula
C26H26N2O5S
Molecular weight
478.570000
Exact mass
478.156243
XLogP
4.4911
TPSA
92.7800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 63000.00000000 nM
1 activity record(s) imported
InChIKey
CHVBKZCNNABZHY-UHFFFAOYSA-N
SMILES
CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)c3cc(C)c(C)cc3O2)cc1
Aliases
BDBM50626786 (preferred) N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-6,7-dimethyl-4-oxo-2,3-dihydrochromene-2-carboxamide (source_name) BDBM50626786 (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:BDBM50626786 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626786 Open - 10.1016/j.ejmech.2023.115300 PMID: 36989813
PubChem CID172465673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)c3cc(C)c(C)cc3O2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063785/BDB063785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063785/BDB063785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063785/BDB063785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063785/BDB063785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063785/BDB063785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50626786 IC50 63000 nM Low DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1