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Pol|E/PARP-IN-1

E3L064771
Internal ID: BDB064771
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064771/BDB064771.sdf
Basic Properties
Compound ID
E3L064771
Internal ID
BDB064771
Molecular formula
C38H33ClFN7O5S
Molecular weight
754.244000
Exact mass
753.193644
XLogP
6.7204
TPSA
152.2900
HBA / HBD
10 / 2
Rotatable bonds
10
Heavy atoms / rings
53 / 7
Activity summary
IC50 unknown 5.40000000 nM
1 activity record(s) imported
InChIKey
BWTOWBOMDHKCDB-UHFFFAOYSA-N
SMILES
COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
Aliases
BDBM50638922 (preferred) Pol|E/PARP-IN-1 (source_name) BDBM50638922 (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:BDBM50638922 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638922 Open - 10.7270/Q2W66RDH PMID: 38375763
PubChem CID171037991 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064771/BDB064771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064771/BDB064771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064771/BDB064771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064771/BDB064771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064771/BDB064771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50638922 IC50 5.4 nM Very high DOI: 10.7270/Q2W66RDH
PMID: 38375763 		1