< Back to small molecule database

BDBM50628968

E3L064168
Internal ID: BDB064168
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064168/BDB064168.sdf
Basic Properties
Compound ID
E3L064168
Internal ID
BDB064168
Molecular formula
C29H36F2N4O4S
Molecular weight
574.694000
Exact mass
574.242533
XLogP
3.7460
TPSA
111.6300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 1040.00000000 nM
1 activity record(s) imported
InChIKey
HWXXTNVUYSSVNI-GDCITFSMSA-N
SMILES
Cc1ncsc1-c1cc2c(cc1F)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C)CCC2
Aliases
BDBM50628968 (preferred) BDBM50628968 (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:BDBM50628968 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628968 Open - 10.1021/acs.jmedchem.3c00434 PMID: 37708384
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1cc2c(cc1F)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064168/BDB064168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064168/BDB064168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064168/BDB064168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064168/BDB064168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064168/BDB064168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50628968 Kd 1040 nM Low DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1