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BDBM50646621

E3L065085
Internal ID: BDB065085
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB065085/BDB065085.sdf
Basic Properties
Compound ID
E3L065085
Internal ID
BDB065085
Molecular formula
C22H30N4O3S
Molecular weight
430.574000
Exact mass
430.203862
XLogP
2.0699
TPSA
108.5500
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
Kd unknown 189.00000000 nM
1 activity record(s) imported
InChIKey
ZLOXMSNKPDWMEF-ZIFCJYIRSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
Aliases
BDBM50646621 (preferred) (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide (source_name) BDBM50646621 (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:BDBM50646621 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646621 Open - 10.7270/Q2SJ1R9S PMID: 38941718
PubChem CID89702519 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)[C@@H](N)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065085/BDB065085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065085/BDB065085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065085/BDB065085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065085/BDB065085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065085/BDB065085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50646621 Kd 189 nM Moderate DOI: 10.7270/Q2SJ1R9S
PMID: 38941718 		1