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BDBM50579033

E3L061251
Internal ID: BDB061251
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061251/BDB061251.sdf
Basic Properties
Compound ID
E3L061251
Internal ID
BDB061251
Molecular formula
C28H23F3N2O6
Molecular weight
540.494000
Exact mass
540.150821
XLogP
4.5536
TPSA
114.4500
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
NXZPEGDMGQFGRJ-UHFFFAOYSA-N
SMILES
O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
Aliases
BDBM50579033 (preferred) 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]chromen-4-one (source_name) BDBM50579033 (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:BDBM50579033 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579033 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID164615462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(C(F)(F)F)c1)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/BDB061251/BDB061251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061251/BDB061251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061251/BDB061251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061251/BDB061251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061251/BDB061251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579033 IC50 42 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1