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BDBM50194471

E3L048077
Internal ID: BDB048077
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB048077/BDB048077.sdf
Basic Properties
Compound ID
E3L048077
Internal ID
BDB048077
Molecular formula
C41H60N6O10
Molecular weight
796.963000
Exact mass
796.437092
XLogP
1.4969
TPSA
221.5700
HBA / HBD
11 / 6
Rotatable bonds
24
Heavy atoms / rings
57 / 2
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
ZEQPUKRMOYRHJH-YNUAGZMFSA-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(=O)OC)cc1)C(=O)N[C@@H](CO)C(=O)OC
Aliases
BDBM50194471 (preferred) BDBM50194471 (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:BDBM50194471 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194471 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 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(=O)OC)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/BDB048077/BDB048077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048077/BDB048077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048077/BDB048077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048077/BDB048077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048077/BDB048077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50194471 IC50 1200 nM Low DOI: 10.1021/acs.jmedchem.6b00801
PMID: 27571219 		1