< Back to small molecule database

BDBM610094

E3L030299
Internal ID: BDB030299
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030299/BDB030299.sdf
Basic Properties
Compound ID
E3L030299
Internal ID
BDB030299
Molecular formula
C22H20N2O4S
Molecular weight
408.479000
Exact mass
408.114378
XLogP
3.7325
TPSA
80.4200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 8226000.00000000 nM
1 activity record(s) imported
InChIKey
YQSWCYMSPOPRQC-UHFFFAOYSA-N
SMILES
COc1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=O)c2ccsc23)cc1OC
Aliases
BDBM610094 (preferred) N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5H-thieno[3,2-c]quinoline-7-carboxamide (source_name) BDBM610094 (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:BDBM610094 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610094 Open - 10.7270/Q21N857Q
PubChem CID57664218 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=O)c2ccsc23)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030299/BDB030299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030299/BDB030299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030299/BDB030299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030299/BDB030299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030299/BDB030299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610094 IC50 8226000 nM Low DOI: 10.7270/Q21N857Q 1