< Back to small molecule database

BDBM200235

E3L008131
Internal ID: BDB008131
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB008131/BDB008131.sdf
Basic Properties
Compound ID
E3L008131
Internal ID
BDB008131
Molecular formula
C43H58N4O12
Molecular weight
822.953000
Exact mass
822.405123
XLogP
3.4262
TPSA
216.6600
HBA / HBD
15 / 6
Rotatable bonds
4
Heavy atoms / rings
59 / 6
Activity summary
IC50 unknown 19500.00000000 nM
1 activity record(s) imported
InChIKey
FZYOVNIOYYPUPY-ZTWDQPHTSA-N
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
Aliases
BDBM200235 (preferred) BDBM200235 (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:BDBM200235 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200235 Open - 10.1021/acschembio.7b00543 PMID: 28836754
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008131/BDB008131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008131/BDB008131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008131/BDB008131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008131/BDB008131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008131/BDB008131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM200235 IC50 19500 nM Low DOI: 10.1021/acschembio.7b00543
PMID: 28836754 		1