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BDBM50538812

E3L059854
Internal ID: BDB059854
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB059854/BDB059854.sdf
Basic Properties
Compound ID
E3L059854
Internal ID
BDB059854
Molecular formula
C71H87BrN11O16S+
Molecular weight
1462.509000
Exact mass
1460.523085
XLogP
4.9570
TPSA
416.1200
HBA / HBD
15 / 14
Rotatable bonds
36
Heavy atoms / rings
100 / 7
Activity summary
Kd unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
XSHXVWHTZPAYJC-TYYHSMTLSA-O
SMILES
CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](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)C1CCCC1
Aliases
BDBM50538812 (preferred) BDBM50538812 (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:BDBM50538812 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538812 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[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](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)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059854/BDB059854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059854/BDB059854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059854/BDB059854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059854/BDB059854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059854/BDB059854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50538812 Kd 600 nM Moderate DOI: 10.1016/j.bmc.2019.115176
PMID: 31753799 		1