< Back to small molecule database

BDBM50579023

E3L061241
Internal ID: BDB061241
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061241/BDB061241.sdf
Basic Properties
Compound ID
E3L061241
Internal ID
BDB061241
Molecular formula
C32H22O8
Molecular weight
534.520000
Exact mass
534.131468
XLogP
6.3396
TPSA
141.3400
HBA / HBD
8 / 4
Rotatable bonds
3
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
VVTVSTGUXRBSPL-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cccc(-c5cc(=O)c6c(O)cc(O)cc6o5)c4)c3o2)cc1C
Aliases
BDBM50579023 (preferred) 8-[3-(5,7-Dihydroxy-4-oxochromen-2-yl)phenyl]-2-(3,4-dimethylphenyl)-5,7-dihydroxychromen-4-one (source_name) BDBM50579023 (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:BDBM50579023 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579023 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID164618214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cccc(-c5cc(=O)c6c(O)cc(O)cc6o5)c4)c3o2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061241/BDB061241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061241/BDB061241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061241/BDB061241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061241/BDB061241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061241/BDB061241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579023 IC50 250 nM Moderate DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1