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BDBM50099052

E3L045704
Internal ID: BDB045704
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB045704/BDB045704.sdf
Basic Properties
Compound ID
E3L045704
Internal ID
BDB045704
Molecular formula
C34H41N5O5S
Molecular weight
631.799000
Exact mass
631.282840
XLogP
3.2008
TPSA
131.9400
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
45 / 5
Activity summary
Kd unknown 2320.00000000 nM
1 activity record(s) imported
InChIKey
WKPWNIOEWRMFEX-GPRIDDLASA-N
SMILES
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
Aliases
BDBM50099052 (preferred) BDBM50099052 (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:BDBM50099052 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099052 Open - 10.1021/jm5011258 PMID: 25166285
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045704/BDB045704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045704/BDB045704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045704/BDB045704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045704/BDB045704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045704/BDB045704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099052 Kd 2320 nM Low DOI: 10.1021/jm5011258
PMID: 25166285 		1