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BDBM610101

E3L030304
Internal ID: BDB030304
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030304/BDB030304.sdf
Basic Properties
Compound ID
E3L030304
Internal ID
BDB030304
Molecular formula
C20H14N2O4S
Molecular weight
378.409000
Exact mass
378.067428
XLogP
3.7817
TPSA
88.2600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 8226000.00000000 nM
2 activity record(s) imported
InChIKey
MDKZLNYYRDPXMM-UHFFFAOYSA-N
SMILES
COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[nH]c(=O)c1ccsc12
Aliases
BDBM610101 (preferred) methyl 2-[(4-oxo-5H-thieno[3,2-c]quinoline-7-carbonyl)amino]benzoate (source_name) BDBM610101 (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:BDBM610101 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610101 Open - 10.7270/Q21N857Q
PubChem CID57664151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[nH]c(=O)c1ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030304/BDB030304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030304/BDB030304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030304/BDB030304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030304/BDB030304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030304/BDB030304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610101 IC50 8226000 nM Low DOI: 10.7270/Q21N857Q 2 source records