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BDBM50459881

E3L056983
Internal ID: BDB056983
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB056983/BDB056983.sdf
Basic Properties
Compound ID
E3L056983
Internal ID
BDB056983
Molecular formula
C57H70ClN7O10S
Molecular weight
1080.746000
Exact mass
1079.459340
XLogP
7.3425
TPSA
209.9900
HBA / HBD
13 / 5
Rotatable bonds
24
Heavy atoms / rings
76 / 7
Activity summary
Kd unknown 109.00000000 nM
3 activity record(s) imported
InChIKey
UHWNJFZTYJNBAN-HYXXSBGTSA-N
SMILES
CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=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
BDBM50459881 (preferred) BDBM50459881 (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:BDBM50459881 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459881 Open - 10.7270/Q2CF9V3M; 10.1021/acs.jmedchem.6b01912 PMID: 34778777; 28595007
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=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/BDB056983/BDB056983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056983/BDB056983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056983/BDB056983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056983/BDB056983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056983/BDB056983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459881 IC50 1136 nM Low DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459881 Kd 109 nM Moderate DOI: 10.1021/acs.jmedchem.6b01912
PMID: 28595007 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459881 Ki 471 nM Moderate DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1