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BDBM50630238

E3L064208
Internal ID: BDB064208
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064208/BDB064208.sdf
Basic Properties
Compound ID
E3L064208
Internal ID
BDB064208
Molecular formula
C25H20FN7O2S
Molecular weight
501.547000
Exact mass
501.138322
XLogP
3.5850
TPSA
109.6600
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
ACJDTAHNIFCCHB-CQSZACIVSA-N
SMILES
C[C@@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3nccs3)n21
Aliases
BDBM50630238 (preferred) 4-[[4-fluoro-3-[(5R)-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50630238 (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:BDBM50630238 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630238 Open - 10.1021/acs.jmedchem.3c01152 PMID: 37843892
PubChem CID172407641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3nccs3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064208/BDB064208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064208/BDB064208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064208/BDB064208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064208/BDB064208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064208/BDB064208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50630238 IC50 0.4 nM Very high DOI: 10.1021/acs.jmedchem.3c01152
PMID: 37843892 		1