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Ac-Cys(Me)-Hyp-D-Bip-NH2

E3L064624
Internal ID: BDB064624
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064624/BDB064624.sdf
Basic Properties
Compound ID
E3L064624
Internal ID
BDB064624
Molecular formula
C26H32N4O5S
Molecular weight
512.632000
Exact mass
512.209341
XLogP
0.6957
TPSA
141.8300
HBA / HBD
6 / 4
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
Kd unknown 18600.00000000 nM
2 activity record(s) imported
InChIKey
PZJGNXTXPXTUBI-LUKWVAJMSA-N
SMILES
CSC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
Aliases
BDBM50636975 (preferred) Ac-Cys(Me)-Hyp-D-Bip-NH2 (source_name) BDBM50636975 (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:BDBM50636975 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636975 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064624/BDB064624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064624/BDB064624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064624/BDB064624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064624/BDB064624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064624/BDB064624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636975 Kd 18600 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636975 Kd 46500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1