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BDBM50590280

E3L061943
Internal ID: BDB061943
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB061943/BDB061943.sdf
Basic Properties
Compound ID
E3L061943
Internal ID
BDB061943
Molecular formula
C15H16BrF3N2O3
Molecular weight
409.202000
Exact mass
408.029639
XLogP
1.9795
TPSA
69.6400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 2
Activity summary
Kd unknown 145000.00000000 nM
1 activity record(s) imported
InChIKey
HZXVIHSWGKQYTM-NEPJUHHUSA-N
SMILES
O=C(NCc1ccc(Br)cc1)[C@@H]1C[C@@H](O)CN1C(=O)CC(F)(F)F
Aliases
BDBM50590280 (preferred) (2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide (source_name) BDBM50590280 (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:BDBM50590280 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590280 Open - 10.7270/Q2CF9V3M PMID: 34778777
PubChem CID168276187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(Br)cc1)[C@@H]1C[C@@H](O)CN1C(=O)CC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061943/BDB061943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061943/BDB061943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061943/BDB061943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061943/BDB061943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061943/BDB061943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50590280 Kd 145000 nM Low DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1