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BDBM50611321

E3L063072
Internal ID: BDB063072
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063072/BDB063072.sdf
Basic Properties
Compound ID
E3L063072
Internal ID
BDB063072
Molecular formula
C12H8N4O3S
Molecular weight
288.288000
Exact mass
288.031711
XLogP
0.3429
TPSA
124.7600
HBA / HBD
6 / 3
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 49060.00000000 nM
1 activity record(s) imported
InChIKey
KWFTYDGRPMABTO-UHFFFAOYSA-N
SMILES
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1
Aliases
BDBM50611321 (preferred) 7-Amino-5-(thiophen-2-yl)-2,3,4,5-tetrahydro-2,4-dioxo-1h-pyrano[2,3-d]pyrimidine-6-carbonitrile (source_name) BDBM50611321 (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:BDBM50611321 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611321 Open - 10.7270/Q2DV1Q3C PMID: 35694689
PubChem CID5224729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063072/BDB063072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063072/BDB063072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063072/BDB063072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063072/BDB063072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063072/BDB063072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611321 IC50 49060 nM Low DOI: 10.7270/Q2DV1Q3C
PMID: 35694689 		1