< Back to small molecule database

US10730870, Example 127

E3L019447
Internal ID: BDB019447
Activity data available Local docking-ready structure
Dock with P40337 Dock with P62877 Dock with Q13617
Structure
/e3_file/ligand_db/generated/BDB019447/BDB019447.sdf
Basic Properties
Compound ID
E3L019447
Internal ID
BDB019447
Molecular formula
C28H33N3O6
Molecular weight
507.587000
Exact mass
507.236936
XLogP
1.1630
TPSA
119.4100
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 406000.00000000 nM
4 activity record(s) imported
InChIKey
BGZKKLDCVYTKEE-NHTMILBNSA-N
SMILES
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2(O)COC2)cc1)N1Cc2ccccc2C1=O
Aliases
BDBM454959 (preferred) US10730870, Example 127 (source_name) BDBM454959 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454959 medium
; target=von Hippel-Lindau disease tumor suppressor; Cullin-2
P62877 RBX1;RNF75;ROC1
E3 ubiquitin-protein ligase RBX1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454959 medium
; target=Cullin-2
Q13617 CUL2
Cullin-2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM454959 medium
; target=Cullin-2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454959 Open - 10.7270/Q2WD43MN; 10.7270/Q20K2DC4
PubChem CID122529174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2(O)COC2)cc1)N1Cc2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019447/BDB019447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019447/BDB019447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019447/BDB019447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019447/BDB019447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019447/BDB019447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cullin-2
P62877
E3 ligase component 		BindingDB:BDBM454959 IC50 406000 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P40337
E3 ligase component 		BindingDB:BDBM454959 IC50 406000 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
Q13617
E3 ligase component 		BindingDB:BDBM454959 IC50 406000 nM Low DOI: 10.7270/Q20K2DC4 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454959 IC50 406000 nM Low DOI: 10.7270/Q2WD43MN 1