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BDBM50486663

E3L057648
Internal ID: BDB057648
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057648/BDB057648.sdf
Basic Properties
Compound ID
E3L057648
Internal ID
BDB057648
Molecular formula
C19H24N4O2S
Molecular weight
372.494000
Exact mass
372.161997
XLogP
0.9524
TPSA
77.2300
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
BJJLVHMACGVSRC-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCNCC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
Aliases
BDBM50486663 (preferred) 5-oxo-N-(2-piperazin-1-ylethyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide (source_name) BDBM50486663 (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:BDBM50486663 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486663 Open - 10.1007/s00044-011-9673-6
PubChem CID42606011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCNCC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057648/BDB057648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057648/BDB057648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057648/BDB057648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057648/BDB057648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057648/BDB057648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50486663 IC50 36 nM High DOI: 10.1007/s00044-011-9673-6 1