< Back to small molecule database

BDBM50634763

E3L064512
Internal ID: BDB064512
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064512/BDB064512.sdf
Basic Properties
Compound ID
E3L064512
Internal ID
BDB064512
Molecular formula
C35H35ClF6N4O4S2
Molecular weight
789.264000
Exact mass
788.169245
XLogP
7.8507
TPSA
92.5800
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
52 / 7
Activity summary
IC50 unknown 14370.00000000 nM
1 activity record(s) imported
InChIKey
YDAYHYMXNMILPX-FDMMPWTASA-N
SMILES
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
Aliases
BDBM50634763 (preferred) BDBM50634763 (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:BDBM50634763 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634763 Open - 10.7270/Q2XD168K PMID: 38554475
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064512/BDB064512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064512/BDB064512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064512/BDB064512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064512/BDB064512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064512/BDB064512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50634763 IC50 14370 nM Low DOI: 10.7270/Q2XD168K
PMID: 38554475 		1