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BDBM50637333

E3L064675
Internal ID: BDB064675
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064675/BDB064675.sdf
Basic Properties
Compound ID
E3L064675
Internal ID
BDB064675
Molecular formula
C21H28N4O4
Molecular weight
400.479000
Exact mass
400.211055
XLogP
0.6871
TPSA
122.5300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 2
Activity summary
Kd unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
XQBXMURXWMRPQC-FGTMMUONSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C#N)cc1)C(C)(C)C
Aliases
BDBM50637333 (preferred) (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50637333 (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:BDBM50637333 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637333 Open - 10.7270/Q21G0RV2 PMID: 38199162
PubChem CID177375257 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)NCc1ccc(C#N)cc1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064675/BDB064675.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064675/BDB064675.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064675/BDB064675.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064675/BDB064675.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064675/BDB064675.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637333 IC50 4700 nM Low DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637333 Kd 1500 nM Low DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1