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BDBM50642740

E3L064921
Internal ID: BDB064921
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064921/BDB064921.sdf
Basic Properties
Compound ID
E3L064921
Internal ID
BDB064921
Molecular formula
C61H76N12O7S
Molecular weight
1121.423000
Exact mass
1120.568064
XLogP
7.9901
TPSA
224.9000
HBA / HBD
18 / 4
Rotatable bonds
17
Heavy atoms / rings
81 / 12
Activity summary
Kd unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
QQVCUSPUMMUFTD-JBVRKRIASA-N
SMILES
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(O[C@H]5C[C@H](Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)CC3)no2)C(C)C)cc1
Aliases
BDBM50642740 (preferred) BDBM50642740 (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:BDBM50642740 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642740 Open - 10.7270/Q2DV1QJ6 PMID: 38180485
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(O[C@H]5C[C@H](Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)CC3)no2)C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064921/BDB064921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064921/BDB064921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064921/BDB064921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064921/BDB064921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064921/BDB064921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50642740 Kd 350 nM Moderate DOI: 10.7270/Q2DV1QJ6
PMID: 38180485 		1