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BDBM50018703

E3L043998
Internal ID: BDB043998
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB043998/BDB043998.sdf
Basic Properties
Compound ID
E3L043998
Internal ID
BDB043998
Molecular formula
C24H19FN2O2S
Molecular weight
418.493000
Exact mass
418.115127
XLogP
5.1198
TPSA
53.1700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 133.00000000 nM
1 activity record(s) imported
InChIKey
QSUKOXOCHHQXGS-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)N2CC=C(c3ccc(F)cc3)CC2)sc2c1[nH]c(=O)c1ccccc12
Aliases
BDBM50018703 (preferred) 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-3-methyl-4H-thieno[3,2-c]isoquinolin-5-one (source_name) BDBM50018703 (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:BDBM50018703 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018703 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)N2CC=C(c3ccc(F)cc3)CC2)sc2c1[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043998/BDB043998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043998/BDB043998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043998/BDB043998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043998/BDB043998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043998/BDB043998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018703 IC50 133 nM Moderate DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1