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Methyl 4-chlorothieno[3,2-c]quinoline-7-carboxylate

E3L007285
Internal ID: BDB007285
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007285/BDB007285.sdf
Basic Properties
Compound ID
E3L007285
Internal ID
BDB007285
Molecular formula
C13H8ClNO2S
Molecular weight
277.732000
Exact mass
276.996427
XLogP
3.8895
TPSA
39.1900
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 8226000.00000000 nM
1 activity record(s) imported
InChIKey
BVIRSYKUGCSJIL-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc2c(c1)nc(Cl)c1ccsc12
Aliases
BDBM165213 (preferred) Methyl 4-chlorothieno[3,2-c]quinoline-7-carboxylate (source_name) BDBM165213 (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:BDBM165213 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM165213 Open - 10.7270/Q21N857Q
PubChem CID50941760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc2c(c1)nc(Cl)c1ccsc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007285/BDB007285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007285/BDB007285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007285/BDB007285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007285/BDB007285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007285/BDB007285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165213 IC50 8226000 nM Low DOI: 10.7270/Q21N857Q 1