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Bz-Gly-Phe-Ala-Leu-Nle(piperidino)-Ser-OMe

E3L048074
Internal ID: BDB048074
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB048074/BDB048074.sdf
Basic Properties
Compound ID
E3L048074
Internal ID
BDB048074
Molecular formula
C42H61N7O9
Molecular weight
807.990000
Exact mass
807.453077
XLogP
0.9706
TPSA
224.3700
HBA / HBD
10 / 7
Rotatable bonds
23
Heavy atoms / rings
58 / 3
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
YMGXCYQJAWUXNG-VYKSXFOXSA-N
SMILES
COC(=O)[C@H](CO)NC(=O)[C@H](CCCCN1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1
Aliases
BDBM50194468 (preferred) Bz-Gly-Phe-Ala-Leu-Nle(piperidino)-Ser-OMe (source_name) BDBM50194468 (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:BDBM50194468 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194468 Open - 10.1021/acs.jmedchem.6b00801 PMID: 27571219
PubChem CID134149994 Open -
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](CCCCN1CCCCC1)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/BDB048074/BDB048074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048074/BDB048074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048074/BDB048074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048074/BDB048074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048074/BDB048074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50194468 IC50 >60000 nM Low DOI: 10.1021/acs.jmedchem.6b00801
PMID: 27571219 		1