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BDBM50486669

E3L057654
Internal ID: BDB057654
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057654/BDB057654.sdf
Basic Properties
Compound ID
E3L057654
Internal ID
BDB057654
Molecular formula
C24H27N5O2S
Molecular weight
449.580000
Exact mass
449.188546
XLogP
2.2644
TPSA
81.3300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
DBFJBTVRSZKKTR-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCN(c2ccncc2)CC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
Aliases
BDBM50486669 (preferred) 5-oxo-N-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide (source_name) BDBM50486669 (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:BDBM50486669 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486669 Open - 10.1007/s00044-011-9673-6
PubChem CID42606362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCN(c2ccncc2)CC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057654/BDB057654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057654/BDB057654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057654/BDB057654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057654/BDB057654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057654/BDB057654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50486669 IC50 44 nM High DOI: 10.1007/s00044-011-9673-6 1