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BDBM50645443

E3L065017
Internal ID: BDB065017
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB065017/BDB065017.sdf
Basic Properties
Compound ID
E3L065017
Internal ID
BDB065017
Molecular formula
C37H52ClN8O7P
Molecular weight
787.299000
Exact mass
786.338510
XLogP
3.8305
TPSA
168.5100
HBA / HBD
13 / 4
Rotatable bonds
20
Heavy atoms / rings
54 / 5
Activity summary
Kd unknown 6050.00000000 nM
1 activity record(s) imported
InChIKey
OHPXNAROFOWIMP-HKBQPEDESA-N
SMILES
COc1cc(N2CCN(C(=O)CCOCCOCCOCCNC(=O)[C@@H]3CCCN3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Aliases
BDBM50645443 (preferred) BDBM50645443 (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:BDBM50645443 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645443 Open - 10.7270/Q2BZ6BQ6 PMID: 39114932
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCN(C(=O)CCOCCOCCOCCNC(=O)[C@@H]3CCCN3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065017/BDB065017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065017/BDB065017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065017/BDB065017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065017/BDB065017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065017/BDB065017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50645443 Kd 6050 nM Low DOI: 10.7270/Q2BZ6BQ6
PMID: 39114932 		1