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BDBM50628958

E3L064158
Internal ID: BDB064158
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064158/BDB064158.sdf
Basic Properties
Compound ID
E3L064158
Internal ID
BDB064158
Molecular formula
C26H32F2N4O4S
Molecular weight
534.629000
Exact mass
534.211233
XLogP
2.8686
TPSA
111.6300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
Kd unknown 66.00000000 nM
2 activity record(s) imported
InChIKey
HDTMALFVQGEXAL-LKUPVBHCSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1F
Aliases
BDBM50628958 (preferred) BDBM50628958 (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:BDBM50628958 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628958 Open - 10.1021/acs.jmedchem.3c00434 PMID: 37708384
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](NC(=O)C2(F)CC2)C(C)(C)C)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064158/BDB064158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064158/BDB064158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064158/BDB064158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064158/BDB064158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064158/BDB064158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50628958 Kd 162 nM Moderate DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50628958 Kd 66 nM High DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1