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US11802128, Example 46

E3L031533
Internal ID: BDB031533
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031533/BDB031533.sdf
Basic Properties
Compound ID
E3L031533
Internal ID
BDB031533
Molecular formula
C20H24N6O3
Molecular weight
396.451000
Exact mass
396.190989
XLogP
0.9913
TPSA
104.6200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 9.90000000 nM
1 activity record(s) imported
InChIKey
MPECKIKPHYUJPP-PXAZEXFGSA-N
SMILES
CCc1cn2nc(CN3C[C@H](Oc4ccc(C(=O)NC)nc4)[C@H]3C)cc2[nH]c1=O
Aliases
BDBM630981 (preferred) US11802128, Example 46 (source_name) BDBM630981 (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:BDBM630981 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM630981 Open - 10.7270/Q241726C
PubChem CID169490246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cn2nc(CN3C[C@H](Oc4ccc(C(=O)NC)nc4)[C@H]3C)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031533/BDB031533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031533/BDB031533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031533/BDB031533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031533/BDB031533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031533/BDB031533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630981 IC50 9.9 nM Very high DOI: 10.7270/Q241726C 1