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BDBM552729

E3L025569
Internal ID: BDB025569
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025569/BDB025569.sdf
Basic Properties
Compound ID
E3L025569
Internal ID
BDB025569
Molecular formula
C31H40N6O3S
Molecular weight
576.767000
Exact mass
576.288260
XLogP
4.7203
TPSA
113.2400
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
Kd < 2.50000000 nM
4 activity record(s) imported
InChIKey
IAVGSVXQQSNQFO-PWKYGKGFSA-N
SMILES
Cc1ncsc1-c1ccc2c(c1)CCCC[C@@H]2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
Aliases
BDBM552729 (preferred) BDBM552729 (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:BDBM552729 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552729 Open - 10.7270/Q2WM1HMJ; 10.7270/Q23B64QB PMID: 38809766
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc2c(c1)CCCC[C@@H]2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025569/BDB025569.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025569/BDB025569.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025569/BDB025569.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025569/BDB025569.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025569/BDB025569.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552729 IC50 <5 nM Very high DOI: 10.7270/Q2WM1HMJ 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552729 Kd 540 nM Moderate DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552729 Kd <2.5 nM Very high DOI: 10.7270/Q23B64QB
PMID: 38809766 		2 source records