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BDBM165332

E3L007288
Internal ID: BDB007288
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007288/BDB007288.sdf
Basic Properties
Compound ID
E3L007288
Internal ID
BDB007288
Molecular formula
C16H16N2O3S
Molecular weight
316.382000
Exact mass
316.088163
XLogP
2.4760
TPSA
62.5400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 8226000.00000000 nM
1 activity record(s) imported
InChIKey
MYUZKBJPMCQURR-UHFFFAOYSA-N
SMILES
CN(C)CCn1c(=O)c2ccsc2c2ccc(C(=O)O)cc21
Aliases
BDBM165332 (preferred) 5-[2-(Dimethylamino)ethyl]-4-oxothieno[3,2-c]quinoline-7-carboxylic acid (source_name) BDBM165332 (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:BDBM165332 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM165332 Open - 10.7270/Q21N857Q
PubChem CID57500660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCn1c(=O)c2ccsc2c2ccc(C(=O)O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007288/BDB007288.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007288/BDB007288.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007288/BDB007288.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007288/BDB007288.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007288/BDB007288.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165332 IC50 8226000 nM Low DOI: 10.7270/Q21N857Q 1