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US12441708, Example 28

E3L041963
Internal ID: BDB041963
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041963/BDB041963.sdf
Basic Properties
Compound ID
E3L041963
Internal ID
BDB041963
Molecular formula
C14H11N3O2
Molecular weight
253.261000
Exact mass
253.085127
XLogP
1.3824
TPSA
67.7500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
SHIMPJGRDPIYQR-UHFFFAOYSA-N
SMILES
Cc1c(-n2ccc(=O)[nH]c2=O)cnc2ccccc12
Aliases
BDBM777374 (preferred) US12441708, Example 28 (source_name) BDBM777374 (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:BDBM777374 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM777374 Open - 10.7270/Q2TX3M4R
PubChem CID135273275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-n2ccc(=O)[nH]c2=O)cnc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041963/BDB041963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041963/BDB041963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041963/BDB041963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041963/BDB041963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041963/BDB041963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM777374 Kd 55000 nM Low DOI: 10.7270/Q2TX3M4R 1