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US12441708, Example 43

E3L041978
Internal ID: BDB041978
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041978/BDB041978.sdf
Basic Properties
Compound ID
E3L041978
Internal ID
BDB041978
Molecular formula
C15H9N3O3
Molecular weight
279.255000
Exact mass
279.064391
XLogP
1.3556
TPSA
94.0300
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
SJRRHUVUCDIKES-UHFFFAOYSA-N
SMILES
Cc1cc(C#N)[nH]c(=O)c1N1C(=O)c2ccccc2C1=O
Aliases
BDBM777389 (preferred) US12441708, Example 43 (source_name) BDBM777389 (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:BDBM777389 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM777389 Open - 10.7270/Q2TX3M4R
PubChem CID135273284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C#N)[nH]c(=O)c1N1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041978/BDB041978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041978/BDB041978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041978/BDB041978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041978/BDB041978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041978/BDB041978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM777389 Kd 55000 nM Low DOI: 10.7270/Q2TX3M4R 1