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BDBM588295

E3L029370
Internal ID: BDB029370
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029370/BDB029370.sdf
Basic Properties
Compound ID
E3L029370
Internal ID
BDB029370
Molecular formula
C16H14N2O3
Molecular weight
282.299000
Exact mass
282.100442
XLogP
2.4199
TPSA
68.2900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 200000.00000000 nM
2 activity record(s) imported
InChIKey
RCTVGOXLUQUPPO-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cc(-c2ccc3c(c2)NC(=O)C3)ccn1
Aliases
BDBM588295 (preferred) Ethyl 4-(2-oxo-1,3-dihydroindol-6-yl)pyridine-2-carboxylate (source_name) BDBM588295 (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:BDBM588295 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588295 Open - 10.7270/Q2H41W8C
PubChem CID156194131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cc(-c2ccc3c(c2)NC(=O)C3)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029370/BDB029370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029370/BDB029370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029370/BDB029370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029370/BDB029370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029370/BDB029370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588295 IC50 200000 nM Low DOI: 10.7270/Q2H41W8C 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588295 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1