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BDBM588316

E3L029389
Internal ID: BDB029389
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029389/BDB029389.sdf
Basic Properties
Compound ID
E3L029389
Internal ID
BDB029389
Molecular formula
C15H13N3O2
Molecular weight
267.288000
Exact mass
267.100777
XLogP
1.5062
TPSA
71.0900
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
FEMVQYVTYUIENI-UHFFFAOYSA-N
SMILES
O=C1Cc2ccc(C(=O)NCc3cccnc3)cc2N1
Aliases
BDBM588316 (preferred) 2-oxo-N-(pyridin-3-ylmethyl)-1,3-dihydroindole-6-carboxamide (source_name) BDBM588316 (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:BDBM588316 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588316 Open - 10.7270/Q2H41W8C
PubChem CID102711971 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Cc2ccc(C(=O)NCc3cccnc3)cc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029389/BDB029389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029389/BDB029389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029389/BDB029389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029389/BDB029389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029389/BDB029389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588316 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1