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BDBM50637017

E3L064666
Internal ID: BDB064666
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064666/BDB064666.sdf
Basic Properties
Compound ID
E3L064666
Internal ID
BDB064666
Molecular formula
C37H44N6O4
Molecular weight
636.797000
Exact mass
636.342404
XLogP
3.7546
TPSA
143.4400
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
47 / 9
Activity summary
Kd unknown 67.00000000 nM
2 activity record(s) imported
InChIKey
ZXEYWCUSFNMXDN-PAIVUUIGSA-N
SMILES
NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C12CC3CC(CC(C3)C1)C2
Aliases
BDBM50637017 (preferred) (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50637017 (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:BDBM50637017 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637017 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID163300522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C12CC3CC(CC(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064666/BDB064666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064666/BDB064666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064666/BDB064666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064666/BDB064666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064666/BDB064666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637017 Kd 67 nM High DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637017 Kd 83 nM High DOI: 10.7270/Q23B64QB
PMID: 38809766 		1