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WO2022103411, Example S46

E3L025571
Internal ID: BDB025571
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025571/BDB025571.sdf
Basic Properties
Compound ID
E3L025571
Internal ID
BDB025571
Molecular formula
C30H36ClN5O3
Molecular weight
550.103000
Exact mass
549.250668
XLogP
4.9023
TPSA
100.3500
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
RQQIYJWFXPPPSS-ICTPLHBVSA-N
SMILES
C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1ccc(-c2ccccc2Cl)cc1
Aliases
BDBM552731 (preferred) WO2022103411, Example S46 (source_name) BDBM552731 (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:BDBM552731 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552731 Open - 10.7270/Q2WM1HMJ
PubChem CID163300514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1ccc(-c2ccccc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025571/BDB025571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025571/BDB025571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025571/BDB025571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025571/BDB025571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025571/BDB025571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552731 IC50 10 nM Very high DOI: 10.7270/Q2WM1HMJ 1