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BDBM438061

E3L018613
Internal ID: BDB018613
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018613/BDB018613.sdf
Basic Properties
Compound ID
E3L018613
Internal ID
BDB018613
Molecular formula
C22H18FIN6O2
Molecular weight
544.328000
Exact mass
544.052000
XLogP
3.0661
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
CAEOFYSLBJOECH-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(I)n21
Aliases
BDBM438061 (preferred) 4-[[4-fluoro-3-(3-iodo-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM438061 (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:BDBM438061 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM438061 Open - 10.7270/Q2TM7F43
PubChem CID140912434 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(I)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018613/BDB018613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018613/BDB018613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018613/BDB018613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018613/BDB018613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018613/BDB018613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM438061 IC50 <5 nM Very high DOI: 10.7270/Q2TM7F43 1