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5-Pyridin-4-yl-1,3-dihydroindol-2-one

E3L057465
Internal ID: BDB057465
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB057465/BDB057465.sdf
Basic Properties
Compound ID
E3L057465
Internal ID
BDB057465
Molecular formula
C13H10N2O
Molecular weight
210.236000
Exact mass
210.079313
XLogP
2.2432
TPSA
41.9900
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 200000.00000000 nM
1 activity record(s) imported
InChIKey
OQWVVJNJCRCQSJ-UHFFFAOYSA-N
SMILES
O=C1Cc2cc(-c3ccncc3)ccc2N1
Aliases
BDBM50469986 (preferred) 5-Pyridin-4-yl-1,3-dihydroindol-2-one (source_name) BDBM50469986 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50469986 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469986 Open - 10.7270/Q2H41W8C
PubChem CID10242216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Cc2cc(-c3ccncc3)ccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057465/BDB057465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057465/BDB057465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057465/BDB057465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057465/BDB057465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057465/BDB057465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50469986 IC50 200000 nM Low DOI: 10.7270/Q2H41W8C 1