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US11512083, Example 75

E3L028852
Internal ID: BDB028852
Activity data available Local docking-ready structure
Dock with P40337 Dock with P62877 Dock with Q13617
Structure
/e3_file/ligand_db/generated/BDB028852/BDB028852.sdf
Basic Properties
Compound ID
E3L028852
Internal ID
BDB028852
Molecular formula
C29H41N5O4S
Molecular weight
555.745000
Exact mass
555.287926
XLogP
2.5692
TPSA
114.8700
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 9290.00000000 nM
6 activity record(s) imported
InChIKey
SAXJAVQZJAJIMR-GIFXNVAJSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCN(C)CC2)C(C)(C)C)cc1
Aliases
BDBM581896 (preferred) US11512083, Example 75 (source_name) BDBM581896 (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:BDBM581896 medium
; target=Cullin-2
P62877 RBX1;RNF75;ROC1
E3 ubiquitin-protein ligase RBX1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM581896 medium
; target=Cullin-2
Q13617 CUL2
Cullin-2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM581896 medium
; target=Cullin-2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581896 Open - 10.7270/Q20K2DC4
PubChem CID122529030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCN(C)CC2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028852/BDB028852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028852/BDB028852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028852/BDB028852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028852/BDB028852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028852/BDB028852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cullin-2
P40337
E3 ligase component 		BindingDB:BDBM581896 IC50 13700 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
Q13617
E3 ligase component 		BindingDB:BDBM581896 IC50 13700 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P40337
E3 ligase component 		BindingDB:BDBM581896 IC50 9290 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P62877
E3 ligase component 		BindingDB:BDBM581896 IC50 13700 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
Q13617
E3 ligase component 		BindingDB:BDBM581896 IC50 9290 nM Low DOI: 10.7270/Q20K2DC4 1
Cullin-2
P62877
E3 ligase component 		BindingDB:BDBM581896 IC50 9290 nM Low DOI: 10.7270/Q20K2DC4 1