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BDBM50194448

E3L048061
Internal ID: BDB048061
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB048061/BDB048061.sdf
Basic Properties
Compound ID
E3L048061
Internal ID
BDB048061
Molecular formula
C45H70N6O8
Molecular weight
823.089000
Exact mass
822.525513
XLogP
3.7864
TPSA
195.2700
HBA / HBD
9 / 6
Rotatable bonds
24
Heavy atoms / rings
59 / 2
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
ITTGNAWNEDCTNG-DUKNTCSXSA-N
SMILES
CCCN(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)OC)C(C)C
Aliases
BDBM50194448 (preferred) BDBM50194448 (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:BDBM50194448 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194448 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 CCCN(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)OC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048061/BDB048061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048061/BDB048061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048061/BDB048061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048061/BDB048061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048061/BDB048061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50194448 IC50 62 nM High DOI: 10.1021/acs.jmedchem.6b00801
PMID: 27571219 		1