< Back to small molecule database

BDBM50018700

E3L043995
Internal ID: BDB043995
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB043995/BDB043995.sdf
Basic Properties
Compound ID
E3L043995
Internal ID
BDB043995
Molecular formula
C19H21N3O2S
Molecular weight
355.463000
Exact mass
355.135448
XLogP
2.8289
TPSA
56.4100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
WXFGNEQQWVQXJG-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)c2sc3c([nH]c(=O)c4ccccc43)c2C)CC1
Aliases
BDBM50018700 (preferred) 2-(4-ethylpiperazine-1-carbonyl)-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one (source_name) BDBM50018700 (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:BDBM50018700 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018700 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID86298603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)c2sc3c([nH]c(=O)c4ccccc43)c2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043995/BDB043995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043995/BDB043995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043995/BDB043995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043995/BDB043995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043995/BDB043995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018700 IC50 79 nM High DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1