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BDBM50611325

E3L063076
Internal ID: BDB063076
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063076/BDB063076.sdf
Basic Properties
Compound ID
E3L063076
Internal ID
BDB063076
Molecular formula
C13H8N4O3S3
Molecular weight
364.433000
Exact mass
363.975853
XLogP
2.5258
TPSA
106.5300
HBA / HBD
6 / 4
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 11070.00000000 nM
1 activity record(s) imported
InChIKey
NIQBRYBZDBPWLC-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(c(=O)[nH]1)C(c1cccs1)c1[nH]c(=S)[nH]c(=S)c1O2
Aliases
BDBM50611325 (preferred) 12,14-Bis(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-dione (source_name) BDBM50611325 (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:BDBM50611325 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611325 Open - 10.7270/Q2DV1Q3C PMID: 35694689
PubChem CID171355931 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)[nH]c(=S)c1O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063076/BDB063076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063076/BDB063076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063076/BDB063076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063076/BDB063076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063076/BDB063076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611325 IC50 11070 nM Low DOI: 10.7270/Q2DV1Q3C
PMID: 35694689 		1