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BDBM206075

E3L008363
Internal ID: BDB008363
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008363/BDB008363.sdf
Basic Properties
Compound ID
E3L008363
Internal ID
BDB008363
Molecular formula
C23H19F3N6O2
Molecular weight
468.439000
Exact mass
468.152159
XLogP
3.3991
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 4.30000000 nM
3 activity record(s) imported
InChIKey
KLEMFAOWDQXMRO-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)F)n21
Aliases
BDBM206075 (preferred) 4-[[3-[3-(difluoromethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM206075 (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:BDBM206075 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206075 Open - 10.7270/Q2610Z5N; 10.7270/Q2445S6B PMID: 37567056
PubChem CID73051683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)F)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008363/BDB008363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008363/BDB008363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008363/BDB008363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008363/BDB008363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008363/BDB008363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM206075 IC50 <20 nM High DOI: 10.7270/Q2610Z5N 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM206075 IC50 4.3 nM Very high DOI: 10.7270/Q2445S6B
PMID: 37567056 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM206075 IC50 25 nM High DOI: 10.7270/Q2610Z5N 1