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BDBM50120390

E3L046064
Internal ID: BDB046064
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046064/BDB046064.sdf
Basic Properties
Compound ID
E3L046064
Internal ID
BDB046064
Molecular formula
C10H11N3OS
Molecular weight
221.285000
Exact mass
221.062283
XLogP
0.9320
TPSA
71.7700
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
15 / 3
Activity summary
IC50 unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
RFNGFSLYKOONPD-UHFFFAOYSA-N
SMILES
NCc1nc2sc3c(c2c(=O)[nH]1)CCC3
Aliases
BDBM50120390 (preferred) 10-(Aminomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (source_name) BDBM50120390 (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:BDBM50120390 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120390 Open - 10.1016/j.ejmech.2015.08.018 PMID: 26312434
PubChem CID122189850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1nc2sc3c(c2c(=O)[nH]1)CCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046064/BDB046064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046064/BDB046064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046064/BDB046064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046064/BDB046064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046064/BDB046064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120390 IC50 17000 nM Low DOI: 10.1016/j.ejmech.2015.08.018
PMID: 26312434 		1