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BDBM438103

E3L018629
Internal ID: BDB018629
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018629/BDB018629.sdf
Basic Properties
Compound ID
E3L018629
Internal ID
BDB018629
Molecular formula
C27H21F2N7O2
Molecular weight
513.508000
Exact mass
513.172479
XLogP
3.6626
TPSA
109.6600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
RAUOBZLXRJONPJ-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccc(F)cn3)n21
Aliases
BDBM438103 (preferred) 4-[[4-fluoro-3-[3-(5-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM438103 (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:BDBM438103 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM438103 Open - 10.7270/Q2TM7F43
PubChem CID140912417 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(-c3ccc(F)cn3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018629/BDB018629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018629/BDB018629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018629/BDB018629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018629/BDB018629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018629/BDB018629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM438103 IC50 <5 nM Very high DOI: 10.7270/Q2TM7F43 1