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BDBM50628929

E3L064130
Internal ID: BDB064130
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064130/BDB064130.sdf
Basic Properties
Compound ID
E3L064130
Internal ID
BDB064130
Molecular formula
C25H28N4O3S
Molecular weight
464.591000
Exact mass
464.188212
XLogP
2.8298
TPSA
108.5500
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
CPGGYNJFIDSKOW-IRLDBZIGSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cccc(N)c2C)cc1
Aliases
BDBM50628929 (preferred) (2S,4R)-1-[2-(3-amino-2-methylphenyl)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50628929 (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:BDBM50628929 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628929 Open - 10.1021/acs.jmedchem.3c00434 PMID: 37708384
PubChem CID172439780 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)Cc2cccc(N)c2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064130/BDB064130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064130/BDB064130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064130/BDB064130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064130/BDB064130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064130/BDB064130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50628929 IC50 900 nM Moderate DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1