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Ac-Aib-Hyp-D-Bip-NH2

E3L064594
Internal ID: BDB064594
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064594/BDB064594.sdf
Basic Properties
Compound ID
E3L064594
Internal ID
BDB064594
Molecular formula
C26H32N4O5
Molecular weight
480.565000
Exact mass
480.237270
XLogP
0.7427
TPSA
141.8300
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
Kd > 51800.00000000 nM
2 activity record(s) imported
InChIKey
ZTSZUSXRDOMXDM-VSKRKVRLSA-N
SMILES
CC(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
Aliases
BDBM50636945 (preferred) Ac-Aib-Hyp-D-Bip-NH2 (source_name) BDBM50636945 (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:BDBM50636945 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636945 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC(C)(C)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/BDB064594/BDB064594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064594/BDB064594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064594/BDB064594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064594/BDB064594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064594/BDB064594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636945 Kd >51800 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636945 Kd >57500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1