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BDBM50462626

E3L057122
Internal ID: BDB057122
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057122/BDB057122.sdf
Basic Properties
Compound ID
E3L057122
Internal ID
BDB057122
Molecular formula
C18H18O3
Molecular weight
282.339000
Exact mass
282.125594
XLogP
3.9274
TPSA
60.6900
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
Kd unknown 1250.00000000 nM
1 activity record(s) imported
InChIKey
LIGYYTGBJGANPH-UHFFFAOYSA-N
SMILES
C=CCc1ccc(O)c(-c2cc(CC=C)cc(O)c2O)c1
Aliases
BDBM50462626 (preferred) 3-(2-Hydroxy-5-prop-2-enylphenyl)-5-prop-2-enylbenzene-1,2-diol (source_name) BDBM50462626 (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:BDBM50462626 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462626 Open - 10.1016/j.bmc.2018.06.019 PMID: 29934219
PubChem CID132489972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCc1ccc(O)c(-c2cc(CC=C)cc(O)c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057122/BDB057122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057122/BDB057122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057122/BDB057122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057122/BDB057122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057122/BDB057122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50462626 Kd 1250 nM Low DOI: 10.1016/j.bmc.2018.06.019
PMID: 29934219 		1