< Back to small molecule database

BDBM50647546

E3L065183
Internal ID: BDB065183
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB065183/BDB065183.sdf
Basic Properties
Compound ID
E3L065183
Internal ID
BDB065183
Molecular formula
C35H50FN5O4S2
Molecular weight
687.948000
Exact mass
687.328825
XLogP
4.5632
TPSA
114.8700
HBA / HBD
8 / 3
Rotatable bonds
13
Heavy atoms / rings
47 / 5
Activity summary
Kd unknown 514.00000000 nM
1 activity record(s) imported
InChIKey
ZPRVCDPVYCHLDT-HUTOQSHXSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN(C)C)CC2)cc1
Aliases
BDBM50647546 (preferred) BDBM50647546 (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:BDBM50647546 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50647546 Open - 10.7270/Q2891BKB PMID: 38942127
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)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN(C)C)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065183/BDB065183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065183/BDB065183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065183/BDB065183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065183/BDB065183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065183/BDB065183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50647546 Kd 514 nM Moderate DOI: 10.7270/Q2891BKB
PMID: 38942127 		1