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US11401256, Example 5

E3L026662
Internal ID: BDB026662
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026662/BDB026662.sdf
Basic Properties
Compound ID
E3L026662
Internal ID
BDB026662
Molecular formula
C23H19N5O2
Molecular weight
397.438000
Exact mass
397.153875
XLogP
3.7723
TPSA
88.9100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
Kd unknown 677.00000000 nM
1 activity record(s) imported
InChIKey
NIHWZGACQVALIF-UHFFFAOYSA-N
SMILES
Cn1cncc1-c1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c2ccccc2n1
Aliases
BDBM562112 (preferred) US11401256, Example 5 (source_name) BDBM562112 (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:BDBM562112 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562112 Open - 10.7270/Q26976S1
PubChem CID137526455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cncc1-c1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026662/BDB026662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026662/BDB026662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026662/BDB026662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026662/BDB026662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026662/BDB026662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562112 Kd 677 nM Moderate DOI: 10.7270/Q26976S1 1