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Bz(4-tBu)-Phe-Ala-Leu-Lys(Et2)-Ser-OH

E3L048063
Internal ID: BDB048063
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB048063/BDB048063.sdf
Basic Properties
Compound ID
E3L048063
Internal ID
BDB048063
Molecular formula
C42H64N6O8
Molecular weight
781.008000
Exact mass
780.478563
XLogP
2.9194
TPSA
206.2700
HBA / HBD
8 / 7
Rotatable bonds
23
Heavy atoms / rings
56 / 2
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
PBCHJNMDDNVDMG-HCJIVJCNSA-N
SMILES
CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)O
Aliases
BDBM50194450 (preferred) Bz(4-tBu)-Phe-Ala-Leu-Lys(Et2)-Ser-OH (source_name) BDBM50194450 (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:BDBM50194450 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194450 Open - 10.1021/acs.jmedchem.6b00801 PMID: 27571219
PubChem CID102602634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048063/BDB048063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048063/BDB048063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048063/BDB048063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048063/BDB048063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048063/BDB048063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50194450 IC50 240 nM Moderate DOI: 10.1021/acs.jmedchem.6b00801
PMID: 27571219 		1