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Pevonedistat

E3L050982
Internal ID: BDB050982
Activity data available Local docking-ready structure
Dock with Q15843
Structure
/e3_file/ligand_db/generated/BDB050982/BDB050982.sdf
Basic Properties
Compound ID
E3L050982
Internal ID
BDB050982
Molecular formula
C21H25N5O4S
Molecular weight
443.529000
Exact mass
443.162725
XLogP
2.0628
TPSA
132.3600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 4.70000000 nM
1 activity record(s) imported
InChIKey
MPUQHZXIXSTTDU-QXGSTGNESA-N
SMILES
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
Aliases
BDBM50285607 (preferred) Pevonedistat (source_name) BDBM50285607 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q15843 NEDD8
NEDD8		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50285607 medium
; target=Ubiquitin-like protein NEDD8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50285607 Open - 10.1021/acs.jmedchem.6b01817 PMID: 28505447
PubChem CID16720766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050982/BDB050982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050982/BDB050982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050982/BDB050982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050982/BDB050982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050982/BDB050982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin-like protein NEDD8
Q15843
E3 ligase component 		BindingDB:BDBM50285607 IC50 4.7 nM Very high DOI: 10.1021/acs.jmedchem.6b01817
PMID: 28505447 		1