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BDBM50590277

E3L061940
Internal ID: BDB061940
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB061940/BDB061940.sdf
Basic Properties
Compound ID
E3L061940
Internal ID
BDB061940
Molecular formula
C49H59ClFN9O8S2
Molecular weight
1020.651000
Exact mass
1019.360058
XLogP
5.5447
TPSA
211.4900
HBA / HBD
14 / 4
Rotatable bonds
20
Heavy atoms / rings
70 / 7
Activity summary
Ki unknown 2058.00000000 nM
2 activity record(s) imported
InChIKey
MYXWOZYARUULQX-JHKZXAJTSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@H](F)[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
Aliases
BDBM50590277 (preferred) BDBM50590277 (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:BDBM50590277 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590277 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]2[C@H](F)[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061940/BDB061940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061940/BDB061940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061940/BDB061940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061940/BDB061940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061940/BDB061940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50590277 IC50 3022 nM Low DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50590277 Ki 2058 nM Low DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1