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US11584748, Example 19

E3L029480
Internal ID: BDB029480
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029480/BDB029480.sdf
Basic Properties
Compound ID
E3L029480
Internal ID
BDB029480
Molecular formula
C16H18N4O2
Molecular weight
298.346000
Exact mass
298.142976
XLogP
1.2064
TPSA
67.2300
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
Kd unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
VDJWSRRLLLHXIK-UHFFFAOYSA-N
SMILES
Cn1c(N2CCC3(CCC(=O)NC3=O)C2)nc2ccccc21
Aliases
BDBM594652 (preferred) US11584748, Example 19 (source_name) BDBM594652 (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:BDBM594652 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594652 Open - 10.7270/Q2TH8RMF
PubChem CID146198318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(N2CCC3(CCC(=O)NC3=O)C2)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029480/BDB029480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029480/BDB029480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029480/BDB029480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029480/BDB029480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029480/BDB029480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594652 Kd 30 nM High DOI: 10.7270/Q2TH8RMF 1