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US11242344, Example 1001.1

E3L023741
Internal ID: BDB023741
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369 Dock with Q15370
Structure
/e3_file/ligand_db/generated/BDB023741/BDB023741.sdf
Basic Properties
Compound ID
E3L023741
Internal ID
BDB023741
Molecular formula
C54H56F2N10O9S2
Molecular weight
1091.233000
Exact mass
1090.364122
XLogP
6.9472
TPSA
247.3100
HBA / HBD
15 / 4
Rotatable bonds
17
Heavy atoms / rings
77 / 10
Activity summary
IC50 unknown 16900.00000000 nM
3 activity record(s) imported
InChIKey
SDAVNUYOWAVNNJ-NOYZTCMCSA-N
SMILES
Cc1ncsc1-c1ccc([C@]2(C)NC(C3C[C@@H](O)CN3C(=O)[C@@H](c3cc(OCCCCCNC(=O)c4cc5c(cc4CS(C)(=O)=O)-c4cn(C)c(=O)c6[nH]cc(c46)CN5c4ncc(F)cc4F)no3)C(C)C)=NC2=O)cc1
Aliases
BDBM536275 (preferred) US11242344, Example 1001.1 (source_name) BDBM536275 (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:BDBM536275 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM536275 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15370 ELOB;TCEB2
Elongin-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM536275 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536275 Open - 10.7270/Q2KW5K7X
PubChem CID163407789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc([C@]2(C)NC(C3C[C@@H](O)CN3C(=O)[C@@H](c3cc(OCCCCCNC(=O)c4cc5c(cc4CS(C)(=O)=O)-c4cn(C)c(=O)c6[nH]cc(c46)CN5c4ncc(F)cc4F)no3)C(C)C)=NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023741/BDB023741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023741/BDB023741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023741/BDB023741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023741/BDB023741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023741/BDB023741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
Q15369
E3 ligase component 		BindingDB:BDBM536275 IC50 16900 nM Low DOI: 10.7270/Q2KW5K7X 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM536275 IC50 16900 nM Low DOI: 10.7270/Q2KW5K7X 1
von Hippel-Lindau disease tumor suppressor
Q15370
E3 ligase component 		BindingDB:BDBM536275 IC50 16900 nM Low DOI: 10.7270/Q2KW5K7X 1