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WO2022103411, Example S4

E3L025529
Internal ID: BDB025529
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025529/BDB025529.sdf
Basic Properties
Compound ID
E3L025529
Internal ID
BDB025529
Molecular formula
C31H36N6O4
Molecular weight
556.667000
Exact mass
556.279804
XLogP
2.3383
TPSA
143.4400
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
DXCFMJMLSKBAGH-VFLSMOPBSA-N
SMILES
NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)[C@H](C1CCC1)n1cc(C2CC2)nn1
Aliases
BDBM552689 (preferred) WO2022103411, Example S4 (source_name) BDBM552689 (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:BDBM552689 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552689 Open - 10.7270/Q2WM1HMJ
PubChem CID164607734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)[C@H](C1CCC1)n1cc(C2CC2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025529/BDB025529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025529/BDB025529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025529/BDB025529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025529/BDB025529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025529/BDB025529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552689 IC50 190 nM Moderate DOI: 10.7270/Q2WM1HMJ 1