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BDBM50536939

E3L059789
Internal ID: BDB059789
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059789/BDB059789.sdf
Basic Properties
Compound ID
E3L059789
Internal ID
BDB059789
Molecular formula
C29H37FN4O5Si
Molecular weight
568.722000
Exact mass
568.251725
XLogP
3.5735
TPSA
104.7100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
PVTGCPNFDHKZPA-UHFFFAOYSA-N
SMILES
CC(C)(C)[Si](C)(C)OCCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
Aliases
BDBM50536939 (preferred) 1-[[3-[4-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50536939 (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:BDBM50536939 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536939 Open - 10.1016/j.ejmech.2019.01.024; 10.7270/Q28D01JT PMID: 30684797; 27416328
PubChem CID155560210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)[Si](C)(C)OCCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059789/BDB059789.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059789/BDB059789.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059789/BDB059789.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059789/BDB059789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059789/BDB059789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536939 IC50 1.3 nM Very high DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536939 IC50 1.3 nM Very high DOI: 10.7270/Q28D01JT
PMID: 27416328 		1