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BDBM50628429

E3L064102
Internal ID: BDB064102
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064102/BDB064102.sdf
Basic Properties
Compound ID
E3L064102
Internal ID
BDB064102
Molecular formula
C25H18BrFN6O3
Molecular weight
549.360000
Exact mass
548.060779
XLogP
3.9230
TPSA
109.9100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 < 0.00100000 nM
2 activity record(s) imported
InChIKey
STSCRAGBCYODMY-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
Aliases
BDBM50628429 (preferred) 4-(3-(3-(5-Bromofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one (source_name) BDBM50628429 (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:BDBM50628429 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628429 Open - 10.1021/acs.jmedchem.3c00821; 10.1021/acs.jmedchem.3c01152 PMID: 37605459; 37843892
PubChem CID168510454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064102/BDB064102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064102/BDB064102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064102/BDB064102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064102/BDB064102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064102/BDB064102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50628429 IC50 <0.001 nM Very high DOI: 10.1021/acs.jmedchem.3c01152
PMID: 37843892 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50628429 IC50 <0.001 nM Very high DOI: 10.1021/acs.jmedchem.3c00821
PMID: 37605459 		1