< Back to small molecule database

BDBM588298

E3L029373
Internal ID: BDB029373
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029373/BDB029373.sdf
Basic Properties
Compound ID
E3L029373
Internal ID
BDB029373
Molecular formula
C15H11N3O
Molecular weight
249.273000
Exact mass
249.090212
XLogP
2.7245
TPSA
57.7800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 4
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
ALXJCBMPPCEPAI-UHFFFAOYSA-N
SMILES
O=C1Cc2ccc(-c3cnc4[nH]ccc4c3)cc2N1
Aliases
BDBM588298 (preferred) 6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroindol-2-one (source_name) BDBM588298 (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:BDBM588298 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588298 Open - 10.7270/Q2H41W8C
PubChem CID156194222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Cc2ccc(-c3cnc4[nH]ccc4c3)cc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029373/BDB029373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029373/BDB029373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029373/BDB029373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029373/BDB029373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029373/BDB029373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588298 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1