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BDBM50194464

E3L048070
Internal ID: BDB048070
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB048070/BDB048070.sdf
Basic Properties
Compound ID
E3L048070
Internal ID
BDB048070
Molecular formula
C33H50N5O4+
Molecular weight
580.794000
Exact mass
580.385732
XLogP
3.0560
TPSA
116.4000
HBA / HBD
4 / 4
Rotatable bonds
17
Heavy atoms / rings
42 / 2
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
FCUVIHIUNUOUJE-FMYROPPKSA-O
SMILES
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)NCCCCC[N+](C)(C)C
Aliases
BDBM50194464 (preferred) 5-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]pentyl-trimethylazanium (source_name) BDBM50194464 (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:BDBM50194464 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194464 Open - 10.1021/acs.jmedchem.6b00801 PMID: 27571219
PubChem CID134133965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)NCCCCC[N+](C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048070/BDB048070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048070/BDB048070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048070/BDB048070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048070/BDB048070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048070/BDB048070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50194464 IC50 >60000 nM Low DOI: 10.1021/acs.jmedchem.6b00801
PMID: 27571219 		1