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PARP7/HDACs-IN-1

E3L064775
Internal ID: BDB064775
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064775/BDB064775.sdf
Basic Properties
Compound ID
E3L064775
Internal ID
BDB064775
Molecular formula
C29H33F3N8O6
Molecular weight
646.627000
Exact mass
646.247515
XLogP
2.2322
TPSA
174.9000
HBA / HBD
11 / 4
Rotatable bonds
13
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
BIFMDHUVYGGFCU-GHOSXJJBSA-N
SMILES
C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(/C=C/C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
Aliases
BDBM50639061 (preferred) PARP7/HDACs-IN-1 (source_name) BDBM50639061 (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:BDBM50639061 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639061 Open - 10.7270/Q2V98DPF PMID: 38456618
PubChem CID171038089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(/C=C/C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064775/BDB064775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064775/BDB064775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064775/BDB064775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064775/BDB064775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064775/BDB064775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639061 IC50 82 nM High DOI: 10.7270/Q2V98DPF
PMID: 38456618 		1