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BDBM50647545

E3L065182
Internal ID: BDB065182
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB065182/BDB065182.sdf
Basic Properties
Compound ID
E3L065182
Internal ID
BDB065182
Molecular formula
C26H33FN4O4S2
Molecular weight
548.706000
Exact mass
548.192726
XLogP
2.8250
TPSA
111.6300
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
Kd unknown 406.00000000 nM
1 activity record(s) imported
InChIKey
UGCKLUYOBRNBBA-SVFBPWRDSA-N
SMILES
CSC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
Aliases
BDBM50647545 (preferred) BDBM50647545 (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:BDBM50647545 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50647545 Open - 10.7270/Q2891BKB PMID: 38942127
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065182/BDB065182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065182/BDB065182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065182/BDB065182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065182/BDB065182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065182/BDB065182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50647545 Kd 406 nM Moderate DOI: 10.7270/Q2891BKB
PMID: 38942127 		1