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BDBM50354168

E3L053810
Internal ID: BDB053810
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053810/BDB053810.sdf
Basic Properties
Compound ID
E3L053810
Internal ID
BDB053810
Molecular formula
C22H23NO6
Molecular weight
397.427000
Exact mass
397.152537
XLogP
2.7811
TPSA
114.3700
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
YWKNDUOUXKTDLA-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(CO)CC3)c(O)cc(O)c12
Aliases
BDBM50354168 (preferred) 5,7-Dihydroxy-8-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-(4-hydroxyphenyl)chromen-4-one (source_name) BDBM50354168 (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:BDBM50354168 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50354168 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID53484136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(CO)CC3)c(O)cc(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053810/BDB053810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053810/BDB053810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053810/BDB053810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053810/BDB053810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053810/BDB053810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50354168 IC50 80 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1