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BDBM610077

E3L030285
Internal ID: BDB030285
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030285/BDB030285.sdf
Basic Properties
Compound ID
E3L030285
Internal ID
BDB030285
Molecular formula
C15H12N2O4S
Molecular weight
316.338000
Exact mass
316.051778
XLogP
1.9473
TPSA
99.2600
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 8226000.00000000 nM
1 activity record(s) imported
InChIKey
FUEIORIVPMJCTL-UHFFFAOYSA-N
SMILES
O=C(O)CCNC(=O)c1ccc2c(c1)[nH]c(=O)c1ccsc12
Aliases
BDBM610077 (preferred) 3-[(4-oxo-5H-thieno[3,2-c]quinoline-7-carbonyl)amino]propanoic acid (source_name) BDBM610077 (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:BDBM610077 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610077 Open - 10.7270/Q21N857Q
PubChem CID57664266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCNC(=O)c1ccc2c(c1)[nH]c(=O)c1ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030285/BDB030285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030285/BDB030285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030285/BDB030285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030285/BDB030285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030285/BDB030285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610077 IC50 8226000 nM Low DOI: 10.7270/Q21N857Q 1