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Ac-Gly(tBu)-Hyp-D-Phe(pyrid-3-yl)(pyrid-3-yl)-NH2

E3L064590
Internal ID: BDB064590
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064590/BDB064590.sdf
Basic Properties
Compound ID
E3L064590
Internal ID
BDB064590
Molecular formula
C27H35N5O5
Molecular weight
509.607000
Exact mass
509.263819
XLogP
0.7738
TPSA
154.7200
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
37 / 3
Activity summary
Kd unknown 2700.00000000 nM
2 activity record(s) imported
InChIKey
FBFZRAAQUURIAA-BXXSPATCSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2cccnc2)cc1)C(N)=O)C(C)(C)C
Aliases
BDBM50636941 (preferred) Ac-Gly(tBu)-Hyp-D-Phe(pyrid-3-yl)(pyrid-3-yl)-NH2 (source_name) BDBM50636941 (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:BDBM50636941 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636941 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2cccnc2)cc1)C(N)=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064590/BDB064590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064590/BDB064590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064590/BDB064590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064590/BDB064590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064590/BDB064590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636941 Kd 45200 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636941 Kd 2700 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1