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US12441708, Example 44

E3L041979
Internal ID: BDB041979
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041979/BDB041979.sdf
Basic Properties
Compound ID
E3L041979
Internal ID
BDB041979
Molecular formula
C14H7N3O3
Molecular weight
265.228000
Exact mass
265.048741
XLogP
1.0472
TPSA
94.0300
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
ITEOIRFTMGNHGB-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2C(=O)c3ccccc3C2=O)c(=O)[nH]1
Aliases
BDBM777390 (preferred) US12441708, Example 44 (source_name) BDBM777390 (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:BDBM777390 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM777390 Open - 10.7270/Q2TX3M4R
PubChem CID135273283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2C(=O)c3ccccc3C2=O)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041979/BDB041979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041979/BDB041979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041979/BDB041979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041979/BDB041979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041979/BDB041979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM777390 Kd 55000 nM Low DOI: 10.7270/Q2TX3M4R 1