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BDBM588332

E3L029404
Internal ID: BDB029404
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029404/BDB029404.sdf
Basic Properties
Compound ID
E3L029404
Internal ID
BDB029404
Molecular formula
C16H15N3O2
Molecular weight
281.315000
Exact mass
281.116427
XLogP
2.5100
TPSA
71.0900
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
MUUFKRAUFQGUAG-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)N3)c(C)n1
Aliases
BDBM588332 (preferred) N-[6-methyl-5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]acetamide (source_name) BDBM588332 (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:BDBM588332 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588332 Open - 10.7270/Q2H41W8C
PubChem CID156220766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)N3)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029404/BDB029404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029404/BDB029404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029404/BDB029404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029404/BDB029404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029404/BDB029404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588332 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1