< Back to small molecule database

BDBM50642743

E3L064922
Internal ID: BDB064922
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064922/BDB064922.sdf
Basic Properties
Compound ID
E3L064922
Internal ID
BDB064922
Molecular formula
C57H69N11O8S
Molecular weight
1068.315000
Exact mass
1067.505129
XLogP
7.1525
TPSA
230.8900
HBA / HBD
18 / 4
Rotatable bonds
18
Heavy atoms / rings
77 / 11
Activity summary
Kd unknown 4700.00000000 nM
1 activity record(s) imported
InChIKey
MOMWKZXTQZEWBK-IGIKSVKWSA-N
SMILES
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(O[C@H]4C[C@H](Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)no2)C(C)C)cc1
Aliases
BDBM50642743 (preferred) BDBM50642743 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50642743 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642743 Open - 10.7270/Q2DV1QJ6 PMID: 38180485
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(O[C@H]4C[C@H](Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)no2)C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064922/BDB064922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064922/BDB064922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064922/BDB064922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064922/BDB064922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064922/BDB064922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50642743 Kd 4700 nM Low DOI: 10.7270/Q2DV1QJ6
PMID: 38180485 		1