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BDBM50520043

E3L058978
Internal ID: BDB058978
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058978/BDB058978.sdf
Basic Properties
Compound ID
E3L058978
Internal ID
BDB058978
Molecular formula
C34H31FN10O3
Molecular weight
646.687000
Exact mass
646.256463
XLogP
3.1803
TPSA
149.1200
HBA / HBD
10 / 2
Rotatable bonds
6
Heavy atoms / rings
48 / 8
Activity summary
IC50 unknown 0.67608300 nM
1 activity record(s) imported
InChIKey
FMWMCQQWSGHKLT-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3ccc4cn[nH]c4c3)nc(N3CCOCC3)n2)CC1
Aliases
BDBM50520043 (preferred) 4-[[4-fluoro-3-[4-[4-(1H-indazol-6-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50520043 (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:BDBM50520043 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520043 Open - 10.1021/acs.jmedchem.9b00622 PMID: 31846325
PubChem CID155543524 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)N1CCN(c2nc(-c3ccc4cn[nH]c4c3)nc(N3CCOCC3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058978/BDB058978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058978/BDB058978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058978/BDB058978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058978/BDB058978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058978/BDB058978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50520043 IC50 0.676083 nM Very high DOI: 10.1021/acs.jmedchem.9b00622
PMID: 31846325 		1