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BDBM50579050

E3L061268
Internal ID: BDB061268
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061268/BDB061268.sdf
Basic Properties
Compound ID
E3L061268
Internal ID
BDB061268
Molecular formula
C28H25F3N2O5
Molecular weight
526.511000
Exact mass
526.171557
XLogP
4.9134
TPSA
97.3800
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
FZTVSJNVRUKYST-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c(O)cc(O)c12
Aliases
BDBM50579050 (preferred) 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]chromen-4-one (source_name) BDBM50579050 (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:BDBM50579050 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579050 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID164626377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c(O)cc(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061268/BDB061268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061268/BDB061268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061268/BDB061268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061268/BDB061268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061268/BDB061268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579050 IC50 30 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1