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BDBM50434155

E3L055947
Internal ID: BDB055947
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055947/BDB055947.sdf
Basic Properties
Compound ID
E3L055947
Internal ID
BDB055947
Molecular formula
C25H25FN4O3
Molecular weight
448.498000
Exact mass
448.191069
XLogP
4.7962
TPSA
91.1200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 85000.00000000 nM
1 activity record(s) imported
InChIKey
GTRSBOPVOQICBF-SPEDKVCISA-N
SMILES
CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(F)c(C#N)ccc43)CC2)[C@H]1c1ccccc1
Aliases
BDBM50434155 (preferred) BDBM50434155 (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:BDBM50434155 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434155 Open - 10.1021/jm4000038 PMID: 23701517
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(F)c(C#N)ccc43)CC2)[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055947/BDB055947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055947/BDB055947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055947/BDB055947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055947/BDB055947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055947/BDB055947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50434155 IC50 >85000 nM Low DOI: 10.1021/jm4000038
PMID: 23701517 		1