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Parp7-IN-18

E3L034839
Internal ID: BDB034839
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034839/BDB034839.sdf
Basic Properties
Compound ID
E3L034839
Internal ID
BDB034839
Molecular formula
C23H26ClF3N6O4
Molecular weight
542.946000
Exact mass
542.165616
XLogP
2.3224
TPSA
103.8900
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
YSVWRWHSYZIFDS-HOTGVXAUSA-N
SMILES
O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
Aliases
BDBM700589 (preferred) Parp7-IN-18 (source_name) BDBM700589 (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:BDBM700589 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM700589 Open - 10.7270/Q2J96C2D PMID: 38277917
PubChem CID170836247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034839/BDB034839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034839/BDB034839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034839/BDB034839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034839/BDB034839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034839/BDB034839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM700589 IC50 >1000 nM Moderate DOI: 10.7270/Q2J96C2D
PMID: 38277917 		1