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BDBM50442526

E3L056370
Internal ID: BDB056370
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056370/BDB056370.sdf
Basic Properties
Compound ID
E3L056370
Internal ID
BDB056370
Molecular formula
C15H19N3O4S2
Molecular weight
369.468000
Exact mass
369.081698
XLogP
0.3786
TPSA
106.5200
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 560.00000000 nM
2 activity record(s) imported
InChIKey
ZJFAWHHRLUODQT-UHFFFAOYSA-N
SMILES
O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCC3)N(CCO)CCO
Aliases
BDBM50442526 (preferred) N,N-bis(2-hydroxyethyl)-2-(4-oxo(3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino [4,5-b]thiophen-2-ylthio))acetamide (source_name) BDBM50442526 (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:BDBM50442526 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442526 Open - 10.1016/j.bmcl.2013.09.007; 10.1016/j.ejmech.2023.115300 PMID: 24074844; 36989813
PubChem CID1577619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCC3)N(CCO)CCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056370/BDB056370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056370/BDB056370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056370/BDB056370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056370/BDB056370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056370/BDB056370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50442526 IC50 560 nM Moderate DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50442526 IC50 2140 nM Low DOI: 10.1016/j.bmcl.2013.09.007
PMID: 24074844 		1