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BDBM50486646

E3L057631
Internal ID: BDB057631
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057631/BDB057631.sdf
Basic Properties
Compound ID
E3L057631
Internal ID
BDB057631
Molecular formula
C24H25N3O2S
Molecular weight
419.550000
Exact mass
419.166748
XLogP
3.2754
TPSA
56.4100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 187.00000000 nM
1 activity record(s) imported
InChIKey
XYJMVIIISHYPBD-UHFFFAOYSA-N
SMILES
O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(Cc2ccccc2)CC1
Aliases
BDBM50486646 (preferred) 9-(4-Benzylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (source_name) BDBM50486646 (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:BDBM50486646 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486646 Open - 10.1007/s00044-011-9673-6
PubChem CID42606240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057631/BDB057631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057631/BDB057631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057631/BDB057631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057631/BDB057631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057631/BDB057631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50486646 IC50 187 nM Moderate DOI: 10.1007/s00044-011-9673-6 1