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BDBM50009555

E3L043572
Internal ID: BDB043572
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB043572/BDB043572.sdf
Basic Properties
Compound ID
E3L043572
Internal ID
BDB043572
Molecular formula
C40H59N6O9+
Molecular weight
767.945000
Exact mass
767.433804
XLogP
0.8247
TPSA
212.2600
HBA / HBD
9 / 7
Rotatable bonds
21
Heavy atoms / rings
55 / 3
Activity summary
Kd unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
RVSBUVWESBGOMR-OPPLUPLLSA-O
SMILES
COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO)C2CCCC2)cc1
Aliases
BDBM50009555 (preferred) BDBM50009555 (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:BDBM50009555 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009555 Open - 10.1021/jm401487x PMID: 24625057
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO)C2CCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043572/BDB043572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043572/BDB043572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043572/BDB043572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043572/BDB043572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043572/BDB043572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50009555 Kd 290 nM Moderate DOI: 10.1021/jm401487x
PMID: 24625057 		1