< Back to small molecule database

BDBM50538813

E3L059855
Internal ID: BDB059855
Activity data available Local docking-ready structure
Dock with O00257
Structure
/e3_file/ligand_db/generated/BDB059855/BDB059855.sdf
Basic Properties
Compound ID
E3L059855
Internal ID
BDB059855
Molecular formula
C75H95N12O17S+
Molecular weight
1468.719000
Exact mass
1467.665337
XLogP
3.6281
TPSA
445.2200
HBA / HBD
16 / 15
Rotatable bonds
39
Heavy atoms / rings
105 / 7
Activity summary
Kd unknown 11300.00000000 nM
1 activity record(s) imported
InChIKey
KNTVOGGZZGGXNN-JSWZDDDHSA-O
SMILES
CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)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
BDBM50538813 (preferred) BDBM50538813 (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:BDBM50538813 medium
; target=E3 SUMO-protein ligase CBX4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538813 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)[C@H](Cc1ccccc1)NC(C)=O)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/BDB059855/BDB059855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059855/BDB059855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059855/BDB059855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059855/BDB059855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059855/BDB059855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 SUMO-protein ligase CBX4
O00257
E3 ligase component 		BindingDB:BDBM50538813 Kd 11300 nM Low DOI: 10.1016/j.bmc.2019.115176
PMID: 31753799 		1