< Back to small molecule database

Bz(4-tBu)-Phe-Ala-Leu-Lys(Et2)-Ser-NMe2

E3L048082
Internal ID: BDB048082
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB048082/BDB048082.sdf
Basic Properties
Compound ID
E3L048082
Internal ID
BDB048082
Molecular formula
C44H69N7O7
Molecular weight
808.078000
Exact mass
807.525848
XLogP
2.9230
TPSA
189.2800
HBA / HBD
8 / 6
Rotatable bonds
23
Heavy atoms / rings
58 / 2
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
QEMFCTCDHJQLGF-OKCLBPDBSA-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)N(C)C
Aliases
BDBM50194476 (preferred) Bz(4-tBu)-Phe-Ala-Leu-Lys(Et2)-Ser-NMe2 (source_name) BDBM50194476 (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:BDBM50194476 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194476 Open - 10.1021/acs.jmedchem.6b00801 PMID: 27571219
PubChem CID134146508 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)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048082/BDB048082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048082/BDB048082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048082/BDB048082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048082/BDB048082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048082/BDB048082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50194476 IC50 140 nM Moderate DOI: 10.1021/acs.jmedchem.6b00801
PMID: 27571219 		1