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WO2022103411, Example S24

E3L025526
Internal ID: BDB025526
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025526/BDB025526.sdf
Basic Properties
Compound ID
E3L025526
Internal ID
BDB025526
Molecular formula
C27H34N6O3S
Molecular weight
522.675000
Exact mass
522.241310
XLogP
3.4528
TPSA
113.2400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 6.30000000 nM
4 activity record(s) imported
InChIKey
KTXIDFFZCOJFLJ-JCTONOIOSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1
Aliases
BDBM552686 (preferred) WO2022103411, Example S24 (source_name) BDBM552686 (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:BDBM552686 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552686 Open - 10.7270/Q2WM1HMJ; 10.7270/Q23B64QB PMID: 38809766
PubChem CID146151217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=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/BDB025526/BDB025526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025526/BDB025526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025526/BDB025526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025526/BDB025526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025526/BDB025526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552686 IC50 10 nM Very high DOI: 10.7270/Q2WM1HMJ 2 source records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552686 Kd 6.5 nM Very high DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552686 Kd 6.3 nM Very high DOI: 10.7270/Q23B64QB
PMID: 38809766 		1