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BDBM50590278

E3L061941
Internal ID: BDB061941
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB061941/BDB061941.sdf
Basic Properties
Compound ID
E3L061941
Internal ID
BDB061941
Molecular formula
C56H78N8O13S2
Molecular weight
1135.417000
Exact mass
1134.512977
XLogP
3.5514
TPSA
269.4100
HBA / HBD
17 / 6
Rotatable bonds
28
Heavy atoms / rings
79 / 6
Activity summary
Ki unknown 287.00000000 nM
2 activity record(s) imported
InChIKey
GXUKQNHVGSQLDF-PFLUJNLJSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
Aliases
BDBM50590278 (preferred) BDBM50590278 (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:BDBM50590278 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590278 Open - 10.7270/Q2CF9V3M PMID: 34778777
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)COCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061941/BDB061941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061941/BDB061941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061941/BDB061941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061941/BDB061941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061941/BDB061941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50590278 IC50 888 nM Moderate DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50590278 Ki 287 nM Moderate DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1