< Back to small molecule database

Ac-D-Gly(tBu)-Hyp-NHBn(4-Cl)

E3L064679
Internal ID: BDB064679
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064679/BDB064679.sdf
Basic Properties
Compound ID
E3L064679
Internal ID
BDB064679
Molecular formula
C20H28ClN3O4
Molecular weight
409.914000
Exact mass
409.176834
XLogP
1.4688
TPSA
98.7400
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 2
Activity summary
Kd unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
BXMCIYKHTDLJNI-IKGGRYGDSA-N
SMILES
CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
Aliases
BDBM50637337 (preferred) Ac-D-Gly(tBu)-Hyp-NHBn(4-Cl) (source_name) BDBM50637337 (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:BDBM50637337 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637337 Open - 10.7270/Q21G0RV2 PMID: 38199162
PubChem CID177375260 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(Cl)cc1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064679/BDB064679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064679/BDB064679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064679/BDB064679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064679/BDB064679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064679/BDB064679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637337 IC50 290 nM Moderate DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637337 Kd 130 nM Moderate DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1