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BDBM50634766

E3L064515
Internal ID: BDB064515
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064515/BDB064515.sdf
Basic Properties
Compound ID
E3L064515
Internal ID
BDB064515
Molecular formula
C41H41FN4O4S2
Molecular weight
736.935000
Exact mass
736.255326
XLogP
7.6052
TPSA
92.5800
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
52 / 9
Activity summary
IC50 unknown 13750.00000000 nM
1 activity record(s) imported
InChIKey
QRGDUNKKUXMWQA-DOGDJYSSSA-N
SMILES
O=S(=O)(c1cccc2ccccc12)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(F)ccc2n1S(=O)(=O)c1cccc2ccccc12
Aliases
BDBM50634766 (preferred) (5S,6R,9S,13S)-6-[3-(5-fluoro-1-naphthalen-1-ylsulfonylbenzimidazol-2-yl)propyl]-7-naphthalen-1-ylsulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecane (source_name) BDBM50634766 (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:BDBM50634766 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634766 Open - 10.7270/Q2XD168K PMID: 38554475
PubChem CID177373666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1cccc2ccccc12)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(F)ccc2n1S(=O)(=O)c1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064515/BDB064515.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064515/BDB064515.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064515/BDB064515.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064515/BDB064515.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064515/BDB064515.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50634766 IC50 13750 nM Low DOI: 10.7270/Q2XD168K
PMID: 38554475 		1