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BDBM50579029

E3L061247
Internal ID: BDB061247
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061247/BDB061247.sdf
Basic Properties
Compound ID
E3L061247
Internal ID
BDB061247
Molecular formula
C24H26N2O6
Molecular weight
438.480000
Exact mass
438.179087
XLogP
2.8770
TPSA
114.4500
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
KPZHEWFZIDTJAY-UHFFFAOYSA-N
SMILES
CC(C)C(=O)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
Aliases
BDBM50579029 (preferred) 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-4-one (source_name) BDBM50579029 (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:BDBM50579029 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579029 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID164624686 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=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/BDB061247/BDB061247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061247/BDB061247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061247/BDB061247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061247/BDB061247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061247/BDB061247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579029 IC50 38 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1