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BDBM50571284

E3L060894
Internal ID: BDB060894
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060894/BDB060894.sdf
Basic Properties
Compound ID
E3L060894
Internal ID
BDB060894
Molecular formula
C29H26FN7O4
Molecular weight
555.570000
Exact mass
555.203031
XLogP
3.0516
TPSA
159.9500
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
UTKCNNIKFDNJBP-UHFFFAOYSA-N
SMILES
COc1ncc(C(N)=O)c2nc(C3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)[nH]c12
Aliases
BDBM50571284 (preferred) 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-4-methoxy-3H-imidazo[4,5-c]pyridine-7-carboxamide (source_name) BDBM50571284 (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:BDBM50571284 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571284 Open - 10.1016/j.bmcl.2021.128169 PMID: 34091044
PubChem CID164609677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(C(N)=O)c2nc(C3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060894/BDB060894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060894/BDB060894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060894/BDB060894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060894/BDB060894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060894/BDB060894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50571284 IC50 2.4 nM Very high DOI: 10.1016/j.bmcl.2021.128169
PMID: 34091044 		1