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Tubulin/PARP-IN-2

E3L065050
Internal ID: BDB065050
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065050/BDB065050.sdf
Basic Properties
Compound ID
E3L065050
Internal ID
BDB065050
Molecular formula
C19H11FO3
Molecular weight
306.292000
Exact mass
306.069222
XLogP
4.8591
TPSA
43.3500
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
HSICEIFWMLSUPK-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccc(F)cc2)oc2cc(-c3ccoc3)ccc12
Aliases
BDBM50646371 (preferred) Tubulin/PARP-IN-2 (source_name) BDBM50646371 (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:BDBM50646371 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646371 Open - 10.7270/Q27S7TF4 PMID: 38823265
PubChem CID169494241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccc(F)cc2)oc2cc(-c3ccoc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065050/BDB065050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065050/BDB065050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065050/BDB065050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065050/BDB065050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065050/BDB065050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50646371 IC50 75 nM High DOI: 10.7270/Q27S7TF4
PMID: 38823265 		1