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BDBM206074

E3L008362
Internal ID: BDB008362
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008362/BDB008362.sdf
Basic Properties
Compound ID
E3L008362
Internal ID
BDB008362
Molecular formula
C27H24F4N6O4
Molecular weight
572.519000
Exact mass
572.179516
XLogP
3.9746
TPSA
123.0700
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
QKBGDYXZAGAIEB-UHFFFAOYSA-N
SMILES
CCOC(=O)CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM206074 (preferred) ethyl 2-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate (source_name) BDBM206074 (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:BDBM206074 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206074 Open - 10.7270/Q2610Z5N
PubChem CID73051843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008362/BDB008362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008362/BDB008362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008362/BDB008362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008362/BDB008362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008362/BDB008362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM206074 IC50 <20 nM High DOI: 10.7270/Q2610Z5N 1