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BDBM50636962

E3L064611
Internal ID: BDB064611
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064611/BDB064611.sdf
Basic Properties
Compound ID
E3L064611
Internal ID
BDB064611
Molecular formula
C29H36N4O6
Molecular weight
536.629000
Exact mass
536.263485
XLogP
0.7593
TPSA
151.0600
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 2900.00000000 nM
2 activity record(s) imported
InChIKey
NYOBQZJUIUHVBW-XPGKHFPBSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCOCC1
Aliases
BDBM50636962 (preferred) Ac-Gly(tetrahydropyran-4-yl)(tetrahydropyran-4-yl)-Hyp-D-Bip-NH2 (source_name) BDBM50636962 (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:BDBM50636962 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636962 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375031 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)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064611/BDB064611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064611/BDB064611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064611/BDB064611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064611/BDB064611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064611/BDB064611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636962 Kd 17800 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636962 Kd 2900 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1