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BDBM610111

E3L030309
Internal ID: BDB030309
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030309/BDB030309.sdf
Basic Properties
Compound ID
E3L030309
Internal ID
BDB030309
Molecular formula
C20H16N2O3S
Molecular weight
364.426000
Exact mass
364.088163
XLogP
3.6814
TPSA
71.1900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 8226000.00000000 nM
1 activity record(s) imported
InChIKey
BJIIXIIUEBOHHT-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=O)c2ccsc23)cc1
Aliases
BDBM610111 (preferred) N-[(4-methoxyphenyl)methyl]-4-oxo-5H-thieno[3,2-c]quinoline-7-carboxamide (source_name) BDBM610111 (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:BDBM610111 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610111 Open - 10.7270/Q21N857Q
PubChem CID57664210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=O)c2ccsc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030309/BDB030309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030309/BDB030309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030309/BDB030309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030309/BDB030309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030309/BDB030309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610111 IC50 8226000 nM Low DOI: 10.7270/Q21N857Q 1