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BDBM50538814

E3L059856
Internal ID: BDB059856
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB059856/BDB059856.sdf
Basic Properties
Compound ID
E3L059856
Internal ID
BDB059856
Molecular formula
C73H93N12O17S+
Molecular weight
1442.681000
Exact mass
1441.649687
XLogP
3.0939
TPSA
445.2200
HBA / HBD
16 / 15
Rotatable bonds
39
Heavy atoms / rings
103 / 6
Activity summary
Kd unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
RCSAYGIFQPCHRP-OVYBDDONSA-O
SMILES
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
Aliases
BDBM50538814 (preferred) BDBM50538814 (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:BDBM50538814 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538814 Open - 10.1016/j.bmc.2019.115176 PMID: 31753799
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059856/BDB059856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059856/BDB059856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059856/BDB059856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059856/BDB059856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059856/BDB059856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50538814 Kd 15000 nM Low DOI: 10.1016/j.bmc.2019.115176
PMID: 31753799 		1