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Parp1-IN-20

E3L064838
Internal ID: BDB064838
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064838/BDB064838.sdf
Basic Properties
Compound ID
E3L064838
Internal ID
BDB064838
Molecular formula
C23H19BrN6O3S
Molecular weight
539.415000
Exact mass
538.042272
XLogP
3.1460
TPSA
125.2800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 4.60000000 nM
1 activity record(s) imported
InChIKey
WJWGTIWVSMYTCG-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5csc(Br)n5)CC4)cc3)nc12
Aliases
BDBM50639721 (preferred) Parp1-IN-20 (source_name) BDBM50639721 (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:BDBM50639721 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639721 Open - 10.7270/Q21N85RF PMID: 38678823
PubChem CID164900108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5csc(Br)n5)CC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064838/BDB064838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064838/BDB064838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064838/BDB064838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064838/BDB064838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064838/BDB064838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639721 IC50 4.6 nM Very high DOI: 10.7270/Q21N85RF
PMID: 38678823 		1