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BDBM50628433

E3L064106
Internal ID: BDB064106
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064106/BDB064106.sdf
Basic Properties
Compound ID
E3L064106
Internal ID
BDB064106
Molecular formula
C27H22F3N7O3
Molecular weight
549.513000
Exact mass
549.173622
XLogP
3.2110
TPSA
135.9300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 8.50000000 nM
1 activity record(s) imported
InChIKey
GHTBLXNISMBQPO-UHFFFAOYSA-N
SMILES
NCC(F)(F)c1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
Aliases
BDBM50628433 (preferred) 4-[[3-[3-[5-(2-amino-1,1-difluoroethyl)furan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50628433 (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:BDBM50628433 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628433 Open - 10.1021/acs.jmedchem.3c00821 PMID: 37605459
PubChem CID172467618 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC(F)(F)c1ccc(-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/BDB064106/BDB064106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064106/BDB064106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064106/BDB064106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064106/BDB064106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064106/BDB064106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50628433 IC50 8.5 nM Very high DOI: 10.1021/acs.jmedchem.3c00821
PMID: 37605459 		1