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BDBM50459878

E3L056980
Internal ID: BDB056980
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB056980/BDB056980.sdf
Basic Properties
Compound ID
E3L056980
Internal ID
BDB056980
Molecular formula
C53H62ClN7O8S
Molecular weight
992.640000
Exact mass
991.406911
XLogP
7.3093
TPSA
191.5300
HBA / HBD
11 / 5
Rotatable bonds
18
Heavy atoms / rings
70 / 7
Activity summary
Kd unknown 116.00000000 nM
3 activity record(s) imported
InChIKey
AIFXAXRMMBWMAG-OVLUFEKXSA-N
SMILES
CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCC(=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
BDBM50459878 (preferred) BDBM50459878 (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:BDBM50459878 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459878 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)NCCOCCOCC(=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/BDB056980/BDB056980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056980/BDB056980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056980/BDB056980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056980/BDB056980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056980/BDB056980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459878 IC50 1214 nM Low DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459878 Kd 116 nM Moderate DOI: 10.1021/acs.jmedchem.6b01912
PMID: 28595007 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459878 Ki 529 nM Moderate DOI: 10.7270/Q2CF9V3M
PMID: 34778777 		1