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BDBM50589805

E3L061932
Internal ID: BDB061932
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB061932/BDB061932.sdf
Basic Properties
Compound ID
E3L061932
Internal ID
BDB061932
Molecular formula
C33H37N5O4
Molecular weight
567.690000
Exact mass
567.284555
XLogP
3.3101
TPSA
115.5600
HBA / HBD
5 / 4
Rotatable bonds
11
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 187500.00000000 nM
1 activity record(s) imported
InChIKey
CMPSRIGANDKPDV-FDOABKJOSA-N
SMILES
CNC(=O)C1c2ccccc2CN1C(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)CNCCOc1ccc(C)cc1
Aliases
BDBM50589805 (preferred) N-methyl-2-[(2R)-3-(2-methyl-1H-indol-3-yl)-2-[[2-[2-(4-methylphenoxy)ethylamino]acetyl]amino]propanoyl]-1,3-dihydroisoindole-1-carboxamide (source_name) BDBM50589805 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8IVV7 GID4;C17orf39;VID24
Glucose-induced degradation protein 4 homolog		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50589805 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589805 Open - 10.7270/Q2JD51RW PMID: 36117290
PubChem CID168286053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C1c2ccccc2CN1C(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)CNCCOc1ccc(C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061932/BDB061932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061932/BDB061932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061932/BDB061932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061932/BDB061932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061932/BDB061932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589805 IC50 187500 nM Low DOI: 10.7270/Q2JD51RW
PMID: 36117290 		1