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BDBM50590281

E3L061944
Internal ID: BDB061944
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB061944/BDB061944.sdf
Basic Properties
Compound ID
E3L061944
Internal ID
BDB061944
Molecular formula
C23H28F3N3O3S
Molecular weight
483.556000
Exact mass
483.180347
XLogP
4.1515
TPSA
82.5300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 3
Activity summary
Kd unknown 67000.00000000 nM
1 activity record(s) imported
InChIKey
ZANQYVSMGGHBCW-QAPCUYQASA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1C(F)(F)F
Aliases
BDBM50590281 (preferred) (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50590281 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50590281 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590281 Open - 10.7270/Q2CF9V3M PMID: 34778777
PubChem CID167739202 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061944/BDB061944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061944/BDB061944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061944/BDB061944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061944/BDB061944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061944/BDB061944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50590281 Kd 67000 nM Low DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1