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BDBM50590276

E3L061939
Internal ID: BDB061939
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB061939/BDB061939.sdf
Basic Properties
Compound ID
E3L061939
Internal ID
BDB061939
Molecular formula
C55H66ClN7O9S
Molecular weight
1036.693000
Exact mass
1035.433125
XLogP
7.3259
TPSA
200.7600
HBA / HBD
12 / 5
Rotatable bonds
21
Heavy atoms / rings
73 / 7
Activity summary
Ki unknown 397.00000000 nM
2 activity record(s) imported
InChIKey
FYSWLIFIYIVHPI-APGHIGFGSA-N
SMILES
CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
Aliases
BDBM50590276 (preferred) BDBM50590276 (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:BDBM50590276 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590276 Open - 10.7270/Q2CF9V3M PMID: 34778777
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061939/BDB061939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061939/BDB061939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061939/BDB061939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061939/BDB061939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061939/BDB061939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50590276 IC50 1036 nM Low DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50590276 Ki 397 nM Moderate DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1