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BDBM755805

E3L039289
Internal ID: BDB039289
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039289/BDB039289.sdf
Basic Properties
Compound ID
E3L039289
Internal ID
BDB039289
Molecular formula
C23H29N5O3
Molecular weight
423.517000
Exact mass
423.227040
XLogP
2.1813
TPSA
86.8000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
XYEMFJYBYFKKDF-HXUWFJFHSA-N
SMILES
CC[C@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C)CC3)cc2NC1=O
Aliases
BDBM755805 (preferred) 5-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (source_name) BDBM755805 (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:BDBM755805 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755805 Open - 10.7270/Q2542T6X
PubChem CID169189677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C)CC3)cc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039289/BDB039289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039289/BDB039289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039289/BDB039289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039289/BDB039289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039289/BDB039289.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM755805 IC50 <100 nM High DOI: 10.7270/Q2542T6X 1