< Back to small molecule database

BDBM50459949

E3L056997
Internal ID: BDB056997
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB056997/BDB056997.sdf
Basic Properties
Compound ID
E3L056997
Internal ID
BDB056997
Molecular formula
C26H34N4O4S
Molecular weight
498.649000
Exact mass
498.230077
XLogP
2.6374
TPSA
111.6300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 132.00000000 nM
2 activity record(s) imported
InChIKey
TXHVAXXHWXOMKR-RZUBCFFCSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC2)C(C)(C)C)cc1
Aliases
BDBM50459949 (preferred) BDBM50459949 (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:BDBM50459949 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459949 Open - 10.1021/acs.jmedchem.7b00675 PMID: 28853884
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)C2CC2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056997/BDB056997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056997/BDB056997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056997/BDB056997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056997/BDB056997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056997/BDB056997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459949 Kd 170 nM Moderate DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459949 Kd 132 nM Moderate DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1