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BDBM50596258

E3L062279
Internal ID: BDB062279
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062279/BDB062279.sdf
Basic Properties
Compound ID
E3L062279
Internal ID
BDB062279
Molecular formula
C30H18O17S2
Molecular weight
714.591000
Exact mass
713.998541
XLogP
3.7916
TPSA
288.7700
HBA / HBD
15 / 7
Rotatable bonds
7
Heavy atoms / rings
49 / 6
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
TZRIBXKAMPDYRW-UHFFFAOYSA-N
SMILES
O=c1c(O)c(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(OS(=O)(=O)O)cc5)oc34)c2)oc2cc(OS(=O)(=O)O)cc(O)c12
Aliases
BDBM50596258 (preferred) [4-[8-[5-(3,5-Dihydroxy-4-oxo-7-sulfooxychromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]phenyl] hydrogen sulfate (source_name) BDBM50596258 (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:BDBM50596258 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596258 Open - 10.7270/Q25H7M9G PMID: 34843914
PubChem CID168269295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(O)c(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(OS(=O)(=O)O)cc5)oc34)c2)oc2cc(OS(=O)(=O)O)cc(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062279/BDB062279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062279/BDB062279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062279/BDB062279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062279/BDB062279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062279/BDB062279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50596258 IC50 240 nM Moderate DOI: 10.7270/Q25H7M9G
PMID: 34843914 		1