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BDBM50018699

E3L043994
Internal ID: BDB043994
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB043994/BDB043994.sdf
Basic Properties
Compound ID
E3L043994
Internal ID
BDB043994
Molecular formula
C18H19N3O2S
Molecular weight
341.436000
Exact mass
341.119798
XLogP
2.4388
TPSA
56.4100
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 231.00000000 nM
1 activity record(s) imported
InChIKey
NLQWKCUCXRLTEV-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)N2CCN(C)CC2)sc2c1[nH]c(=O)c1ccccc12
Aliases
BDBM50018699 (preferred) 3-methyl-2-(4-methylpiperazine-1-carbonyl)-4H-thieno[3,2-c]isoquinolin-5-one (source_name) BDBM50018699 (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:BDBM50018699 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018699 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)N2CCN(C)CC2)sc2c1[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043994/BDB043994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043994/BDB043994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043994/BDB043994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043994/BDB043994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043994/BDB043994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018699 IC50 231 nM Moderate DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1