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BDBM50611322

E3L063073
Internal ID: BDB063073
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063073/BDB063073.sdf
Basic Properties
Compound ID
E3L063073
Internal ID
BDB063073
Molecular formula
C13H9N5O3S2
Molecular weight
347.381000
Exact mass
347.014681
XLogP
1.0715
TPSA
126.7500
HBA / HBD
8 / 4
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 4.10000000 nM
2 activity record(s) imported
InChIKey
XXORNWMWZGDNCE-UHFFFAOYSA-N
SMILES
Nc1nc(S)nc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
Aliases
BDBM50611322 (preferred) 14-Amino-12-sulfanylidene-9-thiophen-2-yl-2-oxa-4,6,11,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),13-triene-5,7-dione (source_name) BDBM50611322 (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:BDBM50611322 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611322 Open - 10.7270/Q2DV1Q3C; 10.7270/Q2QC086X PMID: 35694689; 38838546
PubChem CID171353544 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(S)nc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063073/BDB063073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063073/BDB063073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063073/BDB063073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063073/BDB063073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063073/BDB063073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611322 IC50 4060 nM Low DOI: 10.7270/Q2DV1Q3C
PMID: 35694689 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611322 IC50 4.1 nM Very high DOI: 10.7270/Q2QC086X
PMID: 38838546 		1