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US11401256, Example 61

E3L026717
Internal ID: BDB026717
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026717/BDB026717.sdf
Basic Properties
Compound ID
E3L026717
Internal ID
BDB026717
Molecular formula
C18H18N4O
Molecular weight
306.369000
Exact mass
306.148061
XLogP
3.7840
TPSA
58.9500
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 171.00000000 nM
1 activity record(s) imported
InChIKey
VQVQGEQVRYPDGR-UHFFFAOYSA-N
SMILES
CC(C)c1nc2ccccc2n1-c1ccc2c(c1)CNC(=O)N2
Aliases
BDBM562169 (preferred) US11401256, Example 61 (source_name) BDBM562169 (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:BDBM562169 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562169 Open - 10.7270/Q26976S1
PubChem CID137530778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nc2ccccc2n1-c1ccc2c(c1)CNC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026717/BDB026717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026717/BDB026717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026717/BDB026717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026717/BDB026717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026717/BDB026717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562169 Kd 171 nM Moderate DOI: 10.7270/Q26976S1 1