< Back to small molecule database

US11401256, Example 9

E3L026666
Internal ID: BDB026666
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026666/BDB026666.sdf
Basic Properties
Compound ID
E3L026666
Internal ID
BDB026666
Molecular formula
C11H10N4O
Molecular weight
214.228000
Exact mass
214.085461
XLogP
1.1520
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
Kd unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
VTBMALOUALCLQD-UHFFFAOYSA-N
SMILES
O=C1CCc2cc(-n3ccnc3)cnc2N1
Aliases
BDBM562116 (preferred) US11401256, Example 9 (source_name) BDBM562116 (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:BDBM562116 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562116 Open - 10.7270/Q26976S1
PubChem CID137525866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCc2cc(-n3ccnc3)cnc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026666/BDB026666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026666/BDB026666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026666/BDB026666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026666/BDB026666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026666/BDB026666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562116 Kd 16 nM High DOI: 10.7270/Q26976S1 1