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BDBM27686

E3L001102
Internal ID: BDB001102
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001102/BDB001102.sdf
Basic Properties
Compound ID
E3L001102
Internal ID
BDB001102
Molecular formula
C10H11N3OS
Molecular weight
221.285000
Exact mass
221.062283
XLogP
1.7291
TPSA
50.9400
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZWNLFVIBRHFZCW-UHFFFAOYSA-N
SMILES
Cc1nn(C)c2nc3c(c(O)c12)CSC3
Aliases
BDBM27686 (preferred) 4,6-Dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7),5-trien-8-one (source_name) BDBM27686 (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:BDBM27686 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27686 Open - 10.1016/j.bmcl.2008.07.091 PMID: 18713665
PubChem CID135452280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c2nc3c(c(O)c12)CSC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001102/BDB001102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001102/BDB001102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001102/BDB001102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001102/BDB001102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001102/BDB001102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27686 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2008.07.091
PMID: 18713665 		1