< Back to small molecule database

BDBM50611324

E3L063075
Internal ID: BDB063075
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063075/BDB063075.sdf
Basic Properties
Compound ID
E3L063075
Internal ID
BDB063075
Molecular formula
C13H9N5O3S
Molecular weight
315.314000
Exact mass
315.042610
XLogP
0.7828
TPSA
126.7500
HBA / HBD
7 / 3
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 14940.00000000 nM
1 activity record(s) imported
InChIKey
OATTZEZLYGKBCC-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
Aliases
BDBM50611324 (preferred) 14-Amino-9-thiophen-2-yl-2-oxa-4,6,11,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),11,13-tetraene-5,7-dione (source_name) BDBM50611324 (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:BDBM50611324 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611324 Open - 10.7270/Q2DV1Q3C PMID: 35694689
PubChem CID171358700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063075/BDB063075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063075/BDB063075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063075/BDB063075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063075/BDB063075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063075/BDB063075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611324 IC50 14940 nM Low DOI: 10.7270/Q2DV1Q3C
PMID: 35694689 		1