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BDBM50637346

E3L064688
Internal ID: BDB064688
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064688/BDB064688.sdf
Basic Properties
Compound ID
E3L064688
Internal ID
BDB064688
Molecular formula
C28H34FN5O5S
Molecular weight
571.675000
Exact mass
571.226468
XLogP
2.6789
TPSA
144.6500
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
Kd unknown 305.00000000 nM
1 activity record(s) imported
InChIKey
MGKVOYJDCPJZFX-FHJLPGHOSA-N
SMILES
COc1c(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C#N)CC2)C(C)(C)C)ccc(-c2scnc2C)c1F
Aliases
BDBM50637346 (preferred) BDBM50637346 (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:BDBM50637346 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637346 Open - 10.7270/Q21G0RV2 PMID: 38199162
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C#N)CC2)C(C)(C)C)ccc(-c2scnc2C)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064688/BDB064688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064688/BDB064688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064688/BDB064688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064688/BDB064688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064688/BDB064688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637346 Kd 305 nM Moderate DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1