< Back to small molecule database

BDBM50018704

E3L043999
Internal ID: BDB043999
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB043999/BDB043999.sdf
Basic Properties
Compound ID
E3L043999
Internal ID
BDB043999
Molecular formula
C20H24N4O2S
Molecular weight
384.505000
Exact mass
384.161997
XLogP
2.0284
TPSA
68.4400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 284.00000000 nM
1 activity record(s) imported
InChIKey
YJWMLUVDPMSGOQ-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)NCCN2CCN(C)CC2)sc2c1[nH]c(=O)c1ccccc12
Aliases
BDBM50018704 (preferred) 3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-4H-thieno[3,2-c]isoquinoline-2-carboxamide (source_name) BDBM50018704 (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:BDBM50018704 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018704 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)NCCN2CCN(C)CC2)sc2c1[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043999/BDB043999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043999/BDB043999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043999/BDB043999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043999/BDB043999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043999/BDB043999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018704 IC50 284 nM Moderate DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1