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BDBM50596257

E3L062278
Internal ID: BDB062278
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062278/BDB062278.sdf
Basic Properties
Compound ID
E3L062278
Internal ID
BDB062278
Molecular formula
C30H18O14S
Molecular weight
634.527000
Exact mass
634.041726
XLogP
4.3156
TPSA
245.4000
HBA / HBD
13 / 7
Rotatable bonds
5
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 182.00000000 nM
2 activity record(s) imported
InChIKey
XCSZYZCEEFKDOE-UHFFFAOYSA-N
SMILES
O=c1c(O)c(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(OS(=O)(=O)O)cc(O)c12
Aliases
BDBM50596257 (preferred) [2-[3-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4-hydroxyphenyl]-3,5-dihydroxy-4-oxochromen-7-yl] hydrogen sulfate (source_name) BDBM50596257 (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:BDBM50596257 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596257 Open - 10.7270/Q25H7M9G PMID: 34843914
PubChem CID168287432 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(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/BDB062278/BDB062278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062278/BDB062278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062278/BDB062278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062278/BDB062278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062278/BDB062278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50596257 IC50 510 nM Moderate DOI: 10.7270/Q25H7M9G
PMID: 34843914 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50596257 IC50 182 nM Moderate DOI: 10.7270/Q25H7M9G
PMID: 34843914 		1