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Parp1-IN-5

E3L061271
Internal ID: BDB061271
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061271/BDB061271.sdf
Basic Properties
Compound ID
E3L061271
Internal ID
BDB061271
Molecular formula
C25H24N2O5S
Molecular weight
464.543000
Exact mass
464.140593
XLogP
3.9561
TPSA
97.3800
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
RNPMZVGNPDWZAV-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4cccs4)CC3)c(O)cc(O)c12
Aliases
BDBM50579053 (preferred) Parp1-IN-5 (source_name) BDBM50579053 (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:BDBM50579053 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579053 Open - 10.1021/acs.jmedchem.1c00735 PMID: 34404206
PubChem CID162370709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4cccs4)CC3)c(O)cc(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061271/BDB061271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061271/BDB061271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061271/BDB061271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061271/BDB061271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061271/BDB061271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579053 IC50 15 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50579053 Kd 55 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1