< Back to small molecule database

BDBM50628931

E3L064131
Internal ID: BDB064131
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064131/BDB064131.sdf
Basic Properties
Compound ID
E3L064131
Internal ID
BDB064131
Molecular formula
C25H31F3N4O4S
Molecular weight
540.608000
Exact mass
540.201811
XLogP
3.2661
TPSA
111.6300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 3
Activity summary
Kd unknown 2990.00000000 nM
1 activity record(s) imported
InChIKey
CRXCHGQBWVYJRX-LKUPVBHCSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)c(C(F)(F)F)c1)C(C)(C)C
Aliases
BDBM50628931 (preferred) (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50628931 (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:BDBM50628931 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628931 Open - 10.1021/acs.jmedchem.3c00434 PMID: 37708384
PubChem CID172462714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)c(C(F)(F)F)c1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064131/BDB064131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064131/BDB064131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064131/BDB064131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064131/BDB064131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064131/BDB064131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50628931 Kd 2990 nM Low DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1