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BDBM50637338

E3L064680
Internal ID: BDB064680
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064680/BDB064680.sdf
Basic Properties
Compound ID
E3L064680
Internal ID
BDB064680
Molecular formula
C25H30N4O5S
Molecular weight
498.605000
Exact mass
498.193691
XLogP
3.8255
TPSA
117.7900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
CCCDVISPDWKGMO-HMXCVIKNSA-N
SMILES
Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2ONC(=O)c2ccc(-c3scnc3C)cc2)C(C)(C)C)on1
Aliases
BDBM50637338 (preferred) N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide (source_name) BDBM50637338 (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:BDBM50637338 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637338 Open - 10.7270/Q21G0RV2 PMID: 38199162
PubChem CID177375261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2ONC(=O)c2ccc(-c3scnc3C)cc2)C(C)(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064680/BDB064680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064680/BDB064680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064680/BDB064680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064680/BDB064680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064680/BDB064680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637338 IC50 890 nM Moderate DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637338 Kd 110 nM Moderate DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1