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BDBM50486653

E3L057638
Internal ID: BDB057638
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057638/BDB057638.sdf
Basic Properties
Compound ID
E3L057638
Internal ID
BDB057638
Molecular formula
C22H29N3O2S
Molecular weight
399.560000
Exact mass
399.198048
XLogP
3.2654
TPSA
56.4100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
BHIKZGNFFUUMPJ-UHFFFAOYSA-N
SMILES
CCCCCN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
Aliases
BDBM50486653 (preferred) 9-(4-Pentylpiperazine-1-carbonyl)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (source_name) BDBM50486653 (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:BDBM50486653 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486653 Open - 10.1007/s00044-011-9673-6
PubChem CID42606484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057638/BDB057638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057638/BDB057638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057638/BDB057638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057638/BDB057638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057638/BDB057638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50486653 IC50 79 nM High DOI: 10.1007/s00044-011-9673-6 1