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Bz(4-tBu)-Ala-Ala-Leu-Lys(Et2)-Ser-OMe

E3L058933
Internal ID: BDB058933
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB058933/BDB058933.sdf
Basic Properties
Compound ID
E3L058933
Internal ID
BDB058933
Molecular formula
C37H62N6O8
Molecular weight
718.937000
Exact mass
718.462913
XLogP
1.7850
TPSA
195.2700
HBA / HBD
9 / 6
Rotatable bonds
21
Heavy atoms / rings
51 / 1
Activity summary
Kd unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
SQWGTAUPVFPVAQ-NDOOMZCZSA-N
SMILES
CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC
Aliases
BDBM50519512 (preferred) Bz(4-tBu)-Ala-Ala-Leu-Lys(Et2)-Ser-OMe (source_name) BDBM50519512 (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:BDBM50519512 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519512 Open - 10.1021/acs.jmedchem.9b00522 PMID: 31260300
PubChem CID155520561 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](C)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058933/BDB058933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058933/BDB058933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058933/BDB058933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058933/BDB058933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058933/BDB058933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50519512 Kd 94 nM High DOI: 10.1021/acs.jmedchem.9b00522
PMID: 31260300 		1