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WO2022103411, Example S13

E3L025538
Internal ID: BDB025538
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025538/BDB025538.sdf
Basic Properties
Compound ID
E3L025538
Internal ID
BDB025538
Molecular formula
C34H43N7O5
Molecular weight
629.762000
Exact mass
629.332567
XLogP
1.8746
TPSA
172.5400
HBA / HBD
7 / 4
Rotatable bonds
11
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 2270.00000000 nM
1 activity record(s) imported
InChIKey
CWWVAMCMVVGTPN-CITHKVLSSA-N
SMILES
CC(=O)NCC1(c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)C(N)=O)C(C)(C)C)nn2)CC1
Aliases
BDBM552698 (preferred) WO2022103411, Example S13 (source_name) BDBM552698 (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:BDBM552698 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552698 Open - 10.7270/Q2WM1HMJ
PubChem CID163300612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCC1(c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)C(N)=O)C(C)(C)C)nn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025538/BDB025538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025538/BDB025538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025538/BDB025538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025538/BDB025538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025538/BDB025538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552698 IC50 2270 nM Low DOI: 10.7270/Q2WM1HMJ 1