< Back to small molecule database

BDBM50194251

E3L048040
Internal ID: BDB048040
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB048040/BDB048040.sdf
Basic Properties
Compound ID
E3L048040
Internal ID
BDB048040
Molecular formula
C45H65N7O9
Molecular weight
848.055000
Exact mass
847.484377
XLogP
1.8917
TPSA
224.3700
HBA / HBD
10 / 7
Rotatable bonds
25
Heavy atoms / rings
61 / 4
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
YPECSSKXTKAOSG-WULLJDQYSA-N
SMILES
COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C1CCC1)C1CCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1
Aliases
BDBM50194251 (preferred) BDBM50194251 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O00257 CBX4
E3 SUMO-protein ligase CBX4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194251 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194251 Open - 10.1021/acs.jmedchem.6b00801 PMID: 27571219
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(C1CCC1)C1CCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048040/BDB048040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048040/BDB048040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048040/BDB048040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048040/BDB048040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048040/BDB048040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50194251 IC50 >60000 nM Low DOI: 10.1021/acs.jmedchem.6b00801
PMID: 27571219 		1