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6-(2-Chloropyrimidin-4-yl)oxy-1,3-dihydroindol-2-one

E3L029391
Internal ID: BDB029391
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029391/BDB029391.sdf
Basic Properties
Compound ID
E3L029391
Internal ID
BDB029391
Molecular formula
C12H8ClN3O2
Molecular weight
261.668000
Exact mass
261.030504
XLogP
2.4169
TPSA
64.1100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
RVZWSXNRKYDNCP-UHFFFAOYSA-N
SMILES
O=C1Cc2ccc(Oc3ccnc(Cl)n3)cc2N1
Aliases
BDBM588318 (preferred) 6-(2-Chloropyrimidin-4-yl)oxy-1,3-dihydroindol-2-one (source_name) BDBM588318 (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:BDBM588318 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588318 Open - 10.7270/Q2H41W8C
PubChem CID156194143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Cc2ccc(Oc3ccnc(Cl)n3)cc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029391/BDB029391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029391/BDB029391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029391/BDB029391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029391/BDB029391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029391/BDB029391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588318 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1