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Bufalin

E3L061647
Internal ID: BDB061647
Activity data available Local docking-ready structure
Dock with Q96JP5
Structure
/e3_file/ligand_db/generated/BDB061647/BDB061647.sdf
Basic Properties
Compound ID
E3L061647
Internal ID
BDB061647
Molecular formula
C24H34O4
Molecular weight
386.532000
Exact mass
386.245710
XLogP
4.2419
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
28 / 5
Activity summary
Kd unknown 462.00000000 nM
1 activity record(s) imported
InChIKey
QEEBRPGZBVVINN-BMPKRDENSA-N
SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
Aliases
BDBM50584761 (preferred) Bufalin (source_name) BDBM50584761 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96JP5 ZFP91;ZNF757;FKSG11
E3 ubiquitin-protein ligase ZFP91		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584761 medium
; target=E3 ubiquitin-protein ligase ZFP91
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584761 Open - 10.7270/Q21V5KJN PMID: 37984298
PubChem CID9547215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061647/BDB061647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061647/BDB061647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061647/BDB061647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061647/BDB061647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061647/BDB061647.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase ZFP91
Q96JP5
E3 ligase component 		BindingDB:BDBM50584761 Kd 462 nM Moderate DOI: 10.7270/Q21V5KJN
PMID: 37984298 		1