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BDBM772366

E3L041280
Internal ID: BDB041280
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041280/BDB041280.sdf
Basic Properties
Compound ID
E3L041280
Internal ID
BDB041280
Molecular formula
C22H23N7O2
Molecular weight
417.473000
Exact mass
417.191323
XLogP
2.2854
TPSA
101.8200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 2.12000000 nM
1 activity record(s) imported
InChIKey
NSSQQYWATKDTQR-UHFFFAOYSA-N
SMILES
CCc1nc2ccc(C(C)N3CC(Oc4ccc(-n5ccnn5)nc4)C3)cc2[nH]c1=O
Aliases
BDBM772366 (preferred) 7-(1-(3-((6-(1H-1,2,3-triazol-1-yl)pyridin-3-yl) oxy)azetidin-1-yl)ethyl)-3-ethylquinoxalin-2(1H)-one (source_name) BDBM772366 (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:BDBM772366 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772366 Open - 10.7270/Q2T72P7N
PubChem CID177755357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ccc(C(C)N3CC(Oc4ccc(-n5ccnn5)nc4)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041280/BDB041280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041280/BDB041280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041280/BDB041280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041280/BDB041280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041280/BDB041280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM772366 IC50 2.12 nM Very high DOI: 10.7270/Q2T72P7N 1