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BDBM50611327

E3L063078
Internal ID: BDB063078
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063078/BDB063078.sdf
Basic Properties
Compound ID
E3L063078
Internal ID
BDB063078
Molecular formula
C19H12N4O4S2
Molecular weight
424.463000
Exact mass
424.029997
XLogP
2.6191
TPSA
112.7400
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 3.60000000 nM
2 activity record(s) imported
InChIKey
MGJLWOCWCAWSTA-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(c(=O)[nH]1)C(c1cccs1)c1[nH]c(=S)n(-c3ccccc3)c(=O)c1O2
Aliases
BDBM50611327 (preferred) 13-Phenyl-12-sulfanylidene-9-thiophen-2-yl-2-oxa-4,6,11,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,14-trione (source_name) BDBM50611327 (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:BDBM50611327 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611327 Open - 10.7270/Q2DV1Q3C; 10.7270/Q2QC086X PMID: 35694689; 38838546
PubChem CID171356257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(c(=O)[nH]1)C(c1cccs1)c1[nH]c(=S)n(-c3ccccc3)c(=O)c1O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063078/BDB063078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063078/BDB063078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063078/BDB063078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063078/BDB063078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063078/BDB063078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611327 IC50 3.6 nM Very high DOI: 10.7270/Q2QC086X
PMID: 38838546 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611327 IC50 3610 nM Low DOI: 10.7270/Q2DV1Q3C
PMID: 35694689 		1