< Back to small molecule database

BDBM50609914

E3L063039
Internal ID: BDB063039
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063039/BDB063039.sdf
Basic Properties
Compound ID
E3L063039
Internal ID
BDB063039
Molecular formula
C29H34N10O2S2
Molecular weight
618.793000
Exact mass
618.230762
XLogP
3.2297
TPSA
128.6600
HBA / HBD
12 / 2
Rotatable bonds
14
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
POVQQXDQCONOIG-UHFFFAOYSA-N
SMILES
Cc1nnc2n1N=C(c1ccccc1OCCNCCCNCCOc1ccccc1C1=Nn3c(C)nnc3SC1)CS2
Aliases
BDBM50609914 (preferred) N,N'-bis[2-[2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenoxy]ethyl]propane-1,3-diamine (source_name) BDBM50609914 (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:BDBM50609914 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609914 Open - 10.7270/Q2Z60T8W PMID: 36512711
PubChem CID171355114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2n1N=C(c1ccccc1OCCNCCCNCCOc1ccccc1C1=Nn3c(C)nnc3SC1)CS2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063039/BDB063039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063039/BDB063039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063039/BDB063039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063039/BDB063039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063039/BDB063039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50609914 IC50 1.4 nM Very high DOI: 10.7270/Q2Z60T8W
PMID: 36512711 		1