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BDBM50605865

E3L062764
Internal ID: BDB062764
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB062764/BDB062764.sdf
Basic Properties
Compound ID
E3L062764
Internal ID
BDB062764
Molecular formula
C61H93N5O8S
Molecular weight
1056.509000
Exact mass
1055.674486
XLogP
9.9753
TPSA
168.4200
HBA / HBD
10 / 4
Rotatable bonds
19
Heavy atoms / rings
75 / 8
Activity summary
Kd unknown 9250.00000000 nM
1 activity record(s) imported
InChIKey
SNEYOVLTPADDFW-CJRQBAOQSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)(C)C)cc1
Aliases
BDBM50605865 (preferred) BDBM50605865 (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:BDBM50605865 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605865 Open - 10.7270/Q2P84H09 PMID: 35579113
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062764/BDB062764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062764/BDB062764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062764/BDB062764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062764/BDB062764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062764/BDB062764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50605865 Kd 9250 nM Low DOI: 10.7270/Q2P84H09
PMID: 35579113 		1