< Back to small molecule database

BDBM50579038

E3L061256
Internal ID: BDB061256
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061256/BDB061256.sdf
Basic Properties
Compound ID
E3L061256
Internal ID
BDB061256
Molecular formula
C25H22N2O6S
Molecular weight
478.526000
Exact mass
478.119857
XLogP
3.5963
TPSA
114.4500
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
OGVWIQISFGVSEU-UHFFFAOYSA-N
SMILES
O=C(c1cccs1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
Aliases
BDBM50579038 (preferred) 5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-4-one (source_name) BDBM50579038 (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:BDBM50579038 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579038 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID164613784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccs1)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/BDB061256/BDB061256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061256/BDB061256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061256/BDB061256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061256/BDB061256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061256/BDB061256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579038 IC50 16 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1