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Ac-Gly(tBu)-Hyp-D-Phe(4-I)-NH2

E3L064581
Internal ID: BDB064581
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064581/BDB064581.sdf
Basic Properties
Compound ID
E3L064581
Internal ID
BDB064581
Molecular formula
C22H31IN4O5
Molecular weight
558.417000
Exact mass
558.133918
XLogP
0.3164
TPSA
141.8300
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
32 / 2
Activity summary
Kd unknown 2600.00000000 nM
2 activity record(s) imported
InChIKey
CGEAGDBGAMYYPK-ZJPYXAASSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(I)cc1)C(N)=O)C(C)(C)C
Aliases
BDBM50636932 (preferred) Ac-Gly(tBu)-Hyp-D-Phe(4-I)-NH2 (source_name) BDBM50636932 (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:BDBM50636932 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636932 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375001 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(I)cc1)C(N)=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064581/BDB064581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064581/BDB064581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064581/BDB064581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064581/BDB064581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064581/BDB064581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636932 Kd 2600 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636932 Kd 6100 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1