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US10501467, Example 22

E3L017841
Internal ID: BDB017841
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017841/BDB017841.sdf
Basic Properties
Compound ID
E3L017841
Internal ID
BDB017841
Molecular formula
C15H14N2O
Molecular weight
238.290000
Exact mass
238.110613
XLogP
2.8406
TPSA
41.4600
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 15800.00000000 nM
1 activity record(s) imported
InChIKey
HNRRRPQBLZKSPF-UHFFFAOYSA-N
SMILES
CC1C2=C3C(=NNC(=O)c4cccc1c43)CCC2
Aliases
BDBM423416 (preferred) US10501467, Example 22 (source_name) BDBM423416 (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:BDBM423416 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423416 Open - 10.7270/Q2Z89FS5
PubChem CID137422000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C2=C3C(=NNC(=O)c4cccc1c43)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017841/BDB017841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017841/BDB017841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017841/BDB017841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017841/BDB017841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017841/BDB017841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM423416 IC50 15800 nM Low DOI: 10.7270/Q2Z89FS5 1