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BDBM50459879

E3L056981
Internal ID: BDB056981
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB056981/BDB056981.sdf
Basic Properties
Compound ID
E3L056981
Internal ID
BDB056981
Molecular formula
C51H64ClN9O9S2
Molecular weight
1046.714000
Exact mass
1045.395694
XLogP
5.6133
TPSA
220.7200
HBA / HBD
15 / 4
Rotatable bonds
23
Heavy atoms / rings
72 / 7
Activity summary
Kd unknown 73.00000000 nM
1 activity record(s) imported
InChIKey
LSELSHXLKGXPPF-BOBBFQORSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
Aliases
BDBM50459879 (preferred) BDBM50459879 (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:BDBM50459879 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459879 Open - 10.1021/acs.jmedchem.6b01912 PMID: 28595007
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)COCCOCCOCCOCCNC(=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/BDB056981/BDB056981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056981/BDB056981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056981/BDB056981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056981/BDB056981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056981/BDB056981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459879 Kd 73 nM High DOI: 10.1021/acs.jmedchem.6b01912
PMID: 28595007 		1