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BDBM50628427

E3L064100
Internal ID: BDB064100
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064100/BDB064100.sdf
Basic Properties
Compound ID
E3L064100
Internal ID
BDB064100
Molecular formula
C26H18FN7O3
Molecular weight
495.474000
Exact mass
495.145516
XLogP
3.0322
TPSA
133.7000
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 0.23000000 nM
1 activity record(s) imported
InChIKey
YNVKYRXMEZSOTQ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
Aliases
BDBM50628427 (preferred) 5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]furan-2-carbonitrile (source_name) BDBM50628427 (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:BDBM50628427 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628427 Open - 10.1021/acs.jmedchem.3c00821 PMID: 37605459
PubChem CID172441802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064100/BDB064100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064100/BDB064100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064100/BDB064100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064100/BDB064100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064100/BDB064100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50628427 IC50 0.23 nM Very high DOI: 10.1021/acs.jmedchem.3c00821
PMID: 37605459 		1