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US11401256, Example 52

E3L026708
Internal ID: BDB026708
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026708/BDB026708.sdf
Basic Properties
Compound ID
E3L026708
Internal ID
BDB026708
Molecular formula
C21H23N5O2
Molecular weight
377.448000
Exact mass
377.185175
XLogP
3.1304
TPSA
80.1200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
IUWRBWSELXUPGP-UHFFFAOYSA-N
SMILES
CC(C)c1nc2cc(C(=O)N(C)C)ccc2n1-c1ccc2c(n1)CCC(=O)N2
Aliases
BDBM562160 (preferred) US11401256, Example 52 (source_name) BDBM562160 (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:BDBM562160 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562160 Open - 10.7270/Q26976S1
PubChem CID137528162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nc2cc(C(=O)N(C)C)ccc2n1-c1ccc2c(n1)CCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026708/BDB026708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026708/BDB026708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026708/BDB026708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026708/BDB026708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026708/BDB026708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562160 Kd 22 nM High DOI: 10.7270/Q26976S1 1