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Ac-Gly(tBu)-Hyp-D-Phe(Ph(4-OMe))(Ph(4-OMe))-NH2

E3L064587
Internal ID: BDB064587
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064587/BDB064587.sdf
Basic Properties
Compound ID
E3L064587
Internal ID
BDB064587
Molecular formula
C29H38N4O6
Molecular weight
538.645000
Exact mass
538.279135
XLogP
1.3874
TPSA
151.0600
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
39 / 3
Activity summary
Kd unknown 30900.00000000 nM
2 activity record(s) imported
InChIKey
DKYAFOWGIGFRRC-MJTJJFPGSA-N
SMILES
COc1ccc(-c2ccc(C[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(N)=O)cc2)cc1
Aliases
BDBM50636938 (preferred) Ac-Gly(tBu)-Hyp-D-Phe(Ph(4-OMe))(Ph(4-OMe))-NH2 (source_name) BDBM50636938 (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:BDBM50636938 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636938 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc(C[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(N)=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064587/BDB064587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064587/BDB064587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064587/BDB064587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064587/BDB064587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064587/BDB064587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636938 Kd >57500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636938 Kd 30900 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1