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BDBM610096

E3L030301
Internal ID: BDB030301
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030301/BDB030301.sdf
Basic Properties
Compound ID
E3L030301
Internal ID
BDB030301
Molecular formula
C18H17N3O3S
Molecular weight
355.419000
Exact mass
355.099062
XLogP
2.0471
TPSA
73.4800
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
JSNZDOSUDWQRAZ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)c2ccsc23)CC1
Aliases
BDBM610096 (preferred) 7-(4-acetylpiperazine-1-carbonyl)-5H-thieno[3,2-c]quinolin-4-one (source_name) BDBM610096 (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:BDBM610096 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610096 Open - 10.7270/Q21N857Q
PubChem CID57664114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)c2ccsc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030301/BDB030301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030301/BDB030301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030301/BDB030301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030301/BDB030301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030301/BDB030301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610096 IC50 300 nM Moderate DOI: 10.7270/Q21N857Q 1