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BDBM50129952

E3L046264
Internal ID: BDB046264
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046264/BDB046264.sdf
Basic Properties
Compound ID
E3L046264
Internal ID
BDB046264
Molecular formula
C30H18O10
Molecular weight
538.464000
Exact mass
538.089997
XLogP
5.0856
TPSA
181.8000
HBA / HBD
10 / 6
Rotatable bonds
3
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 0.20000000 nM
5 activity record(s) imported
InChIKey
QYDURWHTEIUTEI-UHFFFAOYSA-N
SMILES
O=c1cc(O)cc2oc(-c3ccc(O)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)cc(O)c1-2
Aliases
BDBM50129952 (preferred) 2-(3-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl)-4-hydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one (source_name) BDBM50129952 (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:BDBM50129952 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50129952 Open - 10.1021/acs.jmedchem.1c00735; 10.7270/Q25H7M9G; 10.7270/Q2Z60T8W PMID: 34404206; 34843914; 36512711
PubChem CID136029157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(O)cc2oc(-c3ccc(O)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)cc(O)c1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046264/BDB046264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046264/BDB046264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046264/BDB046264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046264/BDB046264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046264/BDB046264.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50129952 IC50 0.2 nM Very high DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50129952 IC50 259 nM Moderate DOI: 10.7270/Q25H7M9G
PMID: 34843914 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50129952 IC50 120 nM Moderate DOI: 10.7270/Q25H7M9G
PMID: 34843914 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50129952 IC50 198 nM Moderate DOI: 10.7270/Q2Z60T8W
PMID: 36512711 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50129952 IC50 187 nM Moderate DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1