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BDBM50647550

E3L065187
Internal ID: BDB065187
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB065187/BDB065187.sdf
Basic Properties
Compound ID
E3L065187
Internal ID
BDB065187
Molecular formula
C45H59FN6O6S2
Molecular weight
863.135000
Exact mass
862.392154
XLogP
5.4682
TPSA
144.4100
HBA / HBD
10 / 3
Rotatable bonds
15
Heavy atoms / rings
60 / 7
Activity summary
Kd unknown 585.00000000 nM
1 activity record(s) imported
InChIKey
RKYJQMJUEDVPPS-WAQYSQEXSA-N
SMILES
COc1ccc(C(=O)N2CCN(C[C@H]3CC[C@H](CSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)CC2)cc1
Aliases
BDBM50647550 (preferred) BDBM50647550 (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:BDBM50647550 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50647550 Open - 10.7270/Q2891BKB PMID: 38942127
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N2CCN(C[C@H]3CC[C@H](CSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065187/BDB065187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065187/BDB065187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065187/BDB065187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065187/BDB065187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065187/BDB065187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50647550 Kd 585 nM Moderate DOI: 10.7270/Q2891BKB
PMID: 38942127 		1