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BDBM50255356

E3L050017
Internal ID: BDB050017
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050017/BDB050017.sdf
Basic Properties
Compound ID
E3L050017
Internal ID
BDB050017
Molecular formula
C13H18N2O3S
Molecular weight
282.365000
Exact mass
282.103813
XLogP
2.3037
TPSA
68.2900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 12399.00000000 nM
1 activity record(s) imported
InChIKey
DAGVHESRBXBYMM-UHFFFAOYSA-N
SMILES
CCOC(=O)CCC(=O)Nc1nc2c(s1)CCCC2
Aliases
BDBM50255356 (preferred) Ethyl-4-oxo-5(4,5,6,7-tetrahydrobenzo[d]thiazol-2-ylamino)pentanoate (source_name) BDBM50255356 (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:BDBM50255356 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255356 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID25208413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCC(=O)Nc1nc2c(s1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050017/BDB050017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050017/BDB050017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050017/BDB050017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050017/BDB050017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050017/BDB050017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255356 IC50 12399 nM Low DOI: 10.1021/jm800902t
PMID: 19125579 		1