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WO2022103411, Example S18

E3L025542
Internal ID: BDB025542
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025542/BDB025542.sdf
Basic Properties
Compound ID
E3L025542
Internal ID
BDB025542
Molecular formula
C28H36N6O3S
Molecular weight
536.702000
Exact mass
536.256960
XLogP
4.0138
TPSA
113.2400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Kd unknown 3.30000000 nM
3 activity record(s) imported
InChIKey
VPVWYAMEFQFVQS-HFONSACISA-N
SMILES
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1
Aliases
BDBM552702 (preferred) WO2022103411, Example S18 (source_name) BDBM552702 (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:BDBM552702 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552702 Open - 10.7270/Q2WM1HMJ; 10.7270/Q23B64QB PMID: 38809766
PubChem CID163300702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025542/BDB025542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025542/BDB025542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025542/BDB025542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025542/BDB025542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025542/BDB025542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552702 IC50 10 nM Very high DOI: 10.7270/Q2WM1HMJ 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552702 Kd 3.9 nM Very high DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552702 Kd 3.3 nM Very high DOI: 10.7270/Q23B64QB
PMID: 38809766 		1