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US12441708, Example 36

E3L041971
Internal ID: BDB041971
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041971/BDB041971.sdf
Basic Properties
Compound ID
E3L041971
Internal ID
BDB041971
Molecular formula
C11H8N4O2
Molecular weight
228.211000
Exact mass
228.064725
XLogP
0.1009
TPSA
91.5400
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
HGNSTQAPBHIJGD-UHFFFAOYSA-N
SMILES
Cc1ccncc1-n1cc(C#N)c(=O)[nH]c1=O
Aliases
BDBM777382 (preferred) US12441708, Example 36 (source_name) BDBM777382 (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:BDBM777382 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM777382 Open - 10.7270/Q2TX3M4R
PubChem CID79873752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccncc1-n1cc(C#N)c(=O)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041971/BDB041971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041971/BDB041971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041971/BDB041971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041971/BDB041971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041971/BDB041971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM777382 Kd >100000 nM Low DOI: 10.7270/Q2TX3M4R 1