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5-[6-(Methylamino)-3-pyridinyl]-1,3-dihydroindol-2-one

E3L029401
Internal ID: BDB029401
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029401/BDB029401.sdf
Basic Properties
Compound ID
E3L029401
Internal ID
BDB029401
Molecular formula
C14H13N3O
Molecular weight
239.278000
Exact mass
239.105862
XLogP
2.2849
TPSA
54.0200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 200000.00000000 nM
1 activity record(s) imported
InChIKey
BJLNAEAZYQTXTP-UHFFFAOYSA-N
SMILES
CNc1ccc(-c2ccc3c(c2)CC(=O)N3)cn1
Aliases
BDBM588329 (preferred) 5-[6-(Methylamino)-3-pyridinyl]-1,3-dihydroindol-2-one (source_name) BDBM588329 (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:BDBM588329 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588329 Open - 10.7270/Q2H41W8C
PubChem CID156194135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccc(-c2ccc3c(c2)CC(=O)N3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029401/BDB029401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029401/BDB029401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029401/BDB029401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029401/BDB029401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029401/BDB029401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588329 IC50 200000 nM Low DOI: 10.7270/Q2H41W8C 1