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US11584748, Example 69

E3L029529
Internal ID: BDB029529
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029529/BDB029529.sdf
Basic Properties
Compound ID
E3L029529
Internal ID
BDB029529
Molecular formula
C12H13N5O4
Molecular weight
291.267000
Exact mass
291.096754
XLogP
0.1682
TPSA
117.4700
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
WSKMMALJMHFCOR-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C2(CCN(c3ccc([N+](=O)[O-])cn3)CC2)N1
Aliases
BDBM594702 (preferred) US11584748, Example 69 (source_name) BDBM594702 (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:BDBM594702 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594702 Open - 10.7270/Q2TH8RMF
PubChem CID146189662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C2(CCN(c3ccc([N+](=O)[O-])cn3)CC2)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029529/BDB029529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029529/BDB029529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029529/BDB029529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029529/BDB029529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029529/BDB029529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594702 Kd 7 nM Very high DOI: 10.7270/Q2TH8RMF 1