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Parp10-IN-22

E3L058142
Internal ID: BDB058142
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058142/BDB058142.sdf
Basic Properties
Compound ID
E3L058142
Internal ID
BDB058142
Molecular formula
C16H13F3N2O
Molecular weight
306.287000
Exact mass
306.097998
XLogP
3.3617
TPSA
41.9900
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ORKVHLCVQDSOAL-UHFFFAOYSA-N
SMILES
Cc1c(-c2ccnc(C(F)(F)F)c2)ccc2c1CCNC2=O
Aliases
BDBM50503853 (preferred) Parp10-IN-22 (source_name) BDBM50503853 (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:BDBM50503853 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503853 Open - 10.1021/acsmedchemlett.8b00429 PMID: 30655950
PubChem CID141639950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2ccnc(C(F)(F)F)c2)ccc2c1CCNC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058142/BDB058142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058142/BDB058142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058142/BDB058142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058142/BDB058142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058142/BDB058142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50503853 IC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.8b00429
PMID: 30655950 		1