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BDBM50579030

E3L061248
Internal ID: BDB061248
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061248/BDB061248.sdf
Basic Properties
Compound ID
E3L061248
Internal ID
BDB061248
Molecular formula
C22H22N2O6
Molecular weight
410.426000
Exact mass
410.147786
XLogP
2.2409
TPSA
114.4500
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
SHLSBRPMTUAAJF-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
Aliases
BDBM50579030 (preferred) 8-[(4-Acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (source_name) BDBM50579030 (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:BDBM50579030 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579030 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID164624905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061248/BDB061248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061248/BDB061248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061248/BDB061248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061248/BDB061248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061248/BDB061248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579030 IC50 43 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1