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BDBM50194253

E3L048042
Internal ID: BDB048042
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB048042/BDB048042.sdf
Basic Properties
Compound ID
E3L048042
Internal ID
BDB048042
Molecular formula
C42H15N9O9+
Molecular weight
789.636000
Exact mass
789.098724
XLogP
-3.1844
TPSA
253.5700
HBA / HBD
8 / 0
Rotatable bonds
23
Heavy atoms / rings
60 / 2
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
DNOLUTCZBMOMFQ-KMACTHOASA-N
SMILES
[C]OC(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][C][C][C][N]C(N([C])[C])=[N+]([C])[C])[N]C(=O)[C@H]([C][C]([C])[C])[N]C(=O)[C@H]([C])[N]C(=O)[C@H]([C]c1ccccc1)[N]C(=O)[C][N]C(=O)c1ccccc1
Aliases
BDBM50194253 (preferred) BDBM50194253 (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:BDBM50194253 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194253 Open - 10.1021/acs.jmedchem.6b00801 PMID: 27571219
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]OC(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][C][C][C][N]C(N([C])[C])=[N+]([C])[C])[N]C(=O)[C@H]([C][C]([C])[C])[N]C(=O)[C@H]([C])[N]C(=O)[C@H]([C]c1ccccc1)[N]C(=O)[C][N]C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048042/BDB048042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048042/BDB048042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048042/BDB048042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048042/BDB048042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048042/BDB048042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50194253 IC50 >60000 nM Low DOI: 10.1021/acs.jmedchem.6b00801
PMID: 27571219 		1