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Celastrol

E3L008293
Internal ID: BDB008293
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB008293/BDB008293.sdf
Basic Properties
Compound ID
E3L008293
Internal ID
BDB008293
Molecular formula
C29H38O4
Molecular weight
450.619000
Exact mass
450.277010
XLogP
6.6977
TPSA
74.6000
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
KQJSQWZMSAGSHN-JJWQIEBTSA-N
SMILES
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
Aliases
BDBM205457 (preferred) Celastrol (source_name) BDBM205457 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM205457 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM205457 Open - 10.1021/acschembio.7b00543 PMID: 28836754
PubChem CID122724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008293/BDB008293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008293/BDB008293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008293/BDB008293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008293/BDB008293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008293/BDB008293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM205457 IC50 6800 nM Low DOI: 10.1021/acschembio.7b00543
PMID: 28836754 		1