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D-Alanine Sofosbuvir

E3L060391
Internal ID: BDB060391
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060391/BDB060391.sdf
Basic Properties
Compound ID
E3L060391
Internal ID
BDB060391
Molecular formula
C22H29FN3O9P
Molecular weight
529.458000
Exact mass
529.162544
XLogP
1.6565
TPSA
158.1800
HBA / HBD
9 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
TTZHDVOVKQGIBA-SGUBORNDSA-N
SMILES
CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
Aliases
BDBM50549802 (preferred) D-Alanine Sofosbuvir (source_name) BDBM50549802 (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:BDBM50549802 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549802 Open - 10.1021/acsmedchemlett.0c00440 PMID: 33488967
PubChem CID49781487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060391/BDB060391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060391/BDB060391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060391/BDB060391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060391/BDB060391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060391/BDB060391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549802 IC50 >1000000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1