< Back to small molecule database

BDBM50486648

E3L057633
Internal ID: BDB057633
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057633/BDB057633.sdf
Basic Properties
Compound ID
E3L057633
Internal ID
BDB057633
Molecular formula
C22H27N3O2S
Molecular weight
397.544000
Exact mass
397.182398
XLogP
3.0178
TPSA
56.4100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
HJWIYFILFVGNTO-UHFFFAOYSA-N
SMILES
O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(C2CCCC2)CC1
Aliases
BDBM50486648 (preferred) 9-(4-Cyclopentylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (source_name) BDBM50486648 (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:BDBM50486648 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486648 Open - 10.1007/s00044-011-9673-6
PubChem CID76319006 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(C2CCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057633/BDB057633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057633/BDB057633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057633/BDB057633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057633/BDB057633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057633/BDB057633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50486648 IC50 47 nM High DOI: 10.1007/s00044-011-9673-6 1